LICENSE
README.md
pyproject.toml
xcbm/GMTKN55.py
xcbm/MGCDB84.py
xcbm.egg-info/PKG-INFO
xcbm.egg-info/SOURCES.txt
xcbm.egg-info/dependency_links.txt
xcbm.egg-info/top_level.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ACONF.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ADIM6.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_AHB21.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_AL2X6.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ALK8.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ALKBDE10.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_Amino20x4.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BH76.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BH76RC.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BHDIV10.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BHPERI.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BHROT27.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BSR36.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BUT14DIOL.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_C60ISO.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_CARBHB12.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_CDIE20.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_CHB6.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_DARC.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_DC13.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_DIPCS10.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_FH51.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_G21EA.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_G21IP.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_G2RC.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_HAL59.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_HEAVY28.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_HEAVYSB11.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ICONF.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_IDISP.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_IL16.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_INV24.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ISO34.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ISOL24.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_MB16-43.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_MCONF.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_NBPRC.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PA26.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PArel.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PCONF21.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PNICO23.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PX13.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_RC21.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_RG18.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_RSE43.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_S22.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_S66.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_SCONF.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_SIE4x4.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_SLIM05.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_TAUT15.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_UPU23.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_W4-11.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_WATER27.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_WCPT18.txt
xcbm/GMTKN55_Dataset/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_YBDE18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_AHB21.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ALKBDE10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BH76.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BH76RC.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BHROT27.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_CHB6.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_DIPCS10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_G21EA.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_G21IP.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_G2RC.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_HAL59.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_HEAVY28.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_HEAVYSB11.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_INV24.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PA26.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_RG18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_RSE43.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_SIE4x4.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_TAUT15.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_W4-11.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_WATER27.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_WCPT18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_AHB21.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_ALKBDE10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_BH76.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_BH76RC.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_BHROT27.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_CHB6.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_DIPCS10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_G21EA.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_G21IP.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_G2RC.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_HAL59.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_HEAVY28.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_HEAVYSB11.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_INV24.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_PA26.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_RG18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_RSE43.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_SIE4x4.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_TAUT15.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_W4-11.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_WATER27.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STOCHIOMETRY/STOCHIOMETRY_WCPT18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/B_G/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/B_T/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/H_g+t+g-/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/H_g+x-g-/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/H_g+x-t+/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/H_ggg/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/H_gtg/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/H_gtt/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/H_t+g+x-/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/H_tgg/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/H_tgt/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/H_ttt/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/H_x+g-g-/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/H_x+g-x+/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/P_GG/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/P_GX/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/P_TG/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ACONF/P_TT/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ADIM6/AD2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ADIM6/AD3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ADIM6/AD4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ADIM6/AD5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ADIM6/AD6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ADIM6/AD7/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ADIM6/AM2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ADIM6/AM3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ADIM6/AM4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ADIM6/AM5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ADIM6/AM6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ADIM6/AM7/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/1/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/10/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/10A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/10B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/11/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/11A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/11B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/12/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/12A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/12B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/13/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/13A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/13B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/14/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/14A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/14B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/15/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/15A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/15B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/16/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/16A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/16B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/17/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/17A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/17B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/18/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/18A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/18B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/19/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/19A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/19B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/1A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/1B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/20/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/20A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/20B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/21/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/21A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/21B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/2A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/2B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/3A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/3B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/4A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/4B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/5A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/5B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/6A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/6B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/7/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/7A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/7B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/8/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/8A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/8B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/9/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/9A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AHB21/9B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AL2X6/al2cl6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AL2X6/al2f6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AL2X6/al2h6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AL2X6/al2me4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AL2X6/al2me5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AL2X6/al2me6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AL2X6/alcl3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AL2X6/alf3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AL2X6/alh3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AL2X6/alme2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/AL2X6/alme3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ALK8/li+/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ALK8/li2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ALK8/li2_ch2n_2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ALK8/li2_ch4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/ALK8/li3_me/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts1/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts1h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts2h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts3h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts4h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts5h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts6h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts7/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts7h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts8/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts8h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts9/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/WCPT18/ts9h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/f2s/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/f2s-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/f2s-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/h2s/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/h2s-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/h2s-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/me2s/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/me2s-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/me2s-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/nf3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/nf3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/nf3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/nh3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/nh3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/nh3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/nme3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/nme3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/nme3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/pf3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/pf3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/pf3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/ph3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/ph3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/ph3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/pme3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/pme3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM05/STRUCTURES/YBDE18/pme3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ADIM6.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_AHB21.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_AL2X6.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ALK8.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ALKBDE10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BH76.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BH76RC.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BHDIV10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BHPERI.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BHROT27.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BUT14DIOL.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_CARBHB12.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_DC13.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_DIPCS10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_FH51.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_G21EA.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_G21IP.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_G2RC.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_HAL59.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_HEAVY28.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ICONF.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_IL16.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ISO34.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_MB16-43.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PA26.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PNICO23.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PX13.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_RC21.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_RG18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_RSE43.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_S66.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_SIE4x4.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_TAUT15.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_W4-11.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_WATER27.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_WCPT18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_YBDE18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_ADIM6.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_AHB21.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_AL2X6.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_ALK8.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_ALKBDE10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_BH76.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_BH76RC.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_BHDIV10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_BHPERI.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_BHROT27.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_BUT14DIOL.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_CARBHB12.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_DC13.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_DIPCS10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_FH51.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_G21EA.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_G21IP.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_G2RC.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_HAL59.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_HEAVY28.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_ICONF.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_IL16.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_ISO34.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_MB16-43.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_PA26.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_PNICO23.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_PX13.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_RC21.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_RG18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_RSE43.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_S66.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_SIE4x4.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_TAUT15.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_W4-11.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_WATER27.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_WCPT18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STOCHIOMETRY/STOCHIOMETRY_YBDE18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/B_G/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/B_T/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/H_g+t+g-/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/H_g+x-g-/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/H_g+x-t+/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/H_ggg/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/H_gtg/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/H_gtt/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/H_t+g+x-/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/H_tgg/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/H_tgt/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/H_ttt/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/H_x+g-g-/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/H_x+g-x+/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/P_GG/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/P_GX/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/P_TG/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ACONF/P_TT/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ADIM6/AD2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ADIM6/AD3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ADIM6/AD4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ADIM6/AD5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ADIM6/AD6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ADIM6/AD7/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ADIM6/AM2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ADIM6/AM3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ADIM6/AM4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ADIM6/AM5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ADIM6/AM6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/ADIM6/AM7/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/1/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/10/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/10A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/10B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/11/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/11A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/11B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/12/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/12A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/12B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/13/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/13A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/13B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/14/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/14A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/14B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/15/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/15A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/15B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/16/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/16A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/16B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/17/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/17A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/17B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/18/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/18A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/18B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/19/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/19A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/19B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/1A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/1B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/20/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/20A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/20B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/21/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/21A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/21B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/2A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/2B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/3A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/3B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/AHB21/4/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DARC/butadiene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DARC/chdiene/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DARC/ethine/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DARC/furane/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DARC/malein/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DC13/13dip/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DC13/C6Cl6/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DC13/CL2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DC13/HCL/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DC13/ISO_C8H8_1/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DC13/c20bowl/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DC13/carbooxo1/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DC13/o3/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/DC13/omcb/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/FH51/1-hexene/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/FH51/diethyloxirane/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/FH51/dimethylbutane/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/FH51/methylcyclohexa-1,4-diene/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/H2O6c2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/H2O8d2d/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/H2O8s4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/H3Op/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/H3OpH2O/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/H3OpH2O2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/H3OpH2O3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/H3OpH2O62d/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/H3OpH2O63d/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/H3OpH2O6OHm/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/OHm/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/OHmH2O/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/OHmH2O2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/OHmH2O3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/OHmH2O4c4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/OHmH2O4cs/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/OHmH2O5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WATER27/OHmH2O6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/reac1/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/reac2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/reac3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/reac4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/reac5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/reac6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/reac7/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/reac8/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/reac9/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts1/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts1h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts2h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts3h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts4h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts5h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts6h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts7/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts7h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts8/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts8h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts9/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/WCPT18/ts9h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/f2s/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/f2s-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/f2s-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/h2s/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/h2s-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/h2s-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/me2s/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/me2s-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/me2s-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/nf3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/nf3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/nf3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/nh3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/nh3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/nh3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/nme3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/nme3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/nme3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/pf3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/pf3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/pf3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/ph3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/ph3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/ph3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/pme3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/pme3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM16/STRUCTURES/YBDE18/pme3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ACONF.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_AHB21.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ALKBDE10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_Amino20x4.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BH76.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BH76RC.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BHDIV10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BHPERI.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BSR36.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_BUT14DIOL.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_CDIE20.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_DIPCS10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_FH51.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_G21EA.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_G21IP.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_G2RC.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_HAL59.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_HEAVY28.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ICONF.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_IL16.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_INV24.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_ISO34.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_MB16-43.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PA26.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PArel.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PNICO23.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_PX13.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_RSE43.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_S22.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_S66.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_SIE4x4.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_TAUT15.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_W4-11.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_WATER27.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_WCPT18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/CHARGE_MULTIPLICITY/CHARGE_MULTIPLICITY_YBDE18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_ACONF.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_AHB21.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_ALKBDE10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_Amino20x4.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_BH76.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_BH76RC.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_BHDIV10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_BHPERI.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_BSR36.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_BUT14DIOL.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_CDIE20.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_DIPCS10.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_FH51.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_G21EA.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_G21IP.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_G2RC.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_HAL59.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_HEAVY28.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_ICONF.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_IL16.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_INV24.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_ISO34.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_MB16-43.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_PA26.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_PArel.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_PNICO23.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_PX13.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_RSE43.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_S22.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_S66.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_SIE4x4.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_TAUT15.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_W4-11.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_WATER27.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_WCPT18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STOCHIOMETRY/STOCHIOMETRY_YBDE18.txt
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/B_G/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/B_T/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/H_g+t+g-/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/H_g+x-g-/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/H_g+x-t+/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/H_ggg/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/H_gtg/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/H_gtt/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/H_t+g+x-/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/H_tgg/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/H_tgt/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/H_ttt/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/H_x+g-g-/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/H_x+g-x+/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/P_GG/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/P_GX/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/P_TG/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ACONF/P_TT/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ADIM6/AD2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ADIM6/AD3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ADIM6/AD4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ADIM6/AD5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ADIM6/AD6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ADIM6/AD7/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ADIM6/AM2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ADIM6/AM3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ADIM6/AM4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ADIM6/AM5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ADIM6/AM6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/ADIM6/AM7/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/1/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/10/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/10A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/10B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/11/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/11A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/11B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/12/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/12A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/12B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/13/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/13A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/13B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/14/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/14A/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/14B/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/15/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/AHB21/15A/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/CHB6/22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/CHB6/22A/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/CHB6/27/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/P1/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/P10/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/P10X/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/P2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/P3/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/P5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/P6/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/P8/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/P9/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/P9X/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/butadiene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/chdiene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/cpdiene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/ethene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/ethine/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/furane/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/malein/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DARC/maleinNH/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/13dip/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/C6Cl6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/C6H6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/CL2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/HCL/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/ISO_C8H8_1/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/ISO_C8H8_41/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/ISO_E35/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/ISO_E36/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/be/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/be4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/c20bowl/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/c20cage/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/c2h2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/c2h4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/carbooxo1/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/carbooxo2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/ch2n2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/ethen/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/heptahexaene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/heptatriyne/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/o3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/o3_c2h2_add/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/omcb/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/s2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/s8/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DC13/tmethen/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DIPCS10/be/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/DIPCS10/c2h6/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/1-hexene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/1-pentene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/1-pentyne/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/2-pentyne/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/3-hexene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/3-methylpentane/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/C2H4OH_2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/C2H5CCNCHCH3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/C2H5CClCHCH3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/C2H5CO2CH3/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/C3H7CHCO/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/C4H9CHO/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/C6H12O/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/CO2/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/CO_2NHC3H7_2/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/H2C-C5-CH2/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/H2O/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/HCN/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/HCO2C5H11/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/HCl/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/Heptene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/NH3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/OS_C2H5_2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/S_C2H5_2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/ax-methylcyclohexene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/butanediol/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/cis-2-pentene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/diethylamine/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/diethyloxirane/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/dimethylbutane/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/dimethyloxirane/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/dimethylpyrrole/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/eq-methylcyclohexene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/ethene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/ethyl-g-butyrolactone/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/heptatriyne/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/hexandione/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/hexyne/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/methanol/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/methyl-d-valerolactone/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/methylcyclohexa-1,3-diene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/methylcyclohexa-1,4-diene/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/methylcyclohexane/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/methylfuran/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/methylimidazole/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/methylpyrazole/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/methylpyridine/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/methylpyrrole/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/n-hexane/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/FH51/n-nonane/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/W4-11/so3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/W4-11/ssh/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/W4-11/t-hcoh/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/W4-11/t-hono/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/W4-11/t-hooo/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/W4-11/t-n2h2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O20/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O20es/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O20fc/struc.xyz
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xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O6b/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O6c/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O6c2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O8d2d/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H2O8s4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H3Op/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H3OpH2O/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H3OpH2O2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H3OpH2O3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H3OpH2O62d/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H3OpH2O63d/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/H3OpH2O6OHm/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/OHm/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/OHmH2O/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/OHmH2O2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/OHmH2O3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/OHmH2O4c4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/OHmH2O4cs/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/OHmH2O5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WATER27/OHmH2O6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/reac1/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/reac2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/reac3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/reac4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/reac5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/reac6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/reac7/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/reac8/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/reac9/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts1/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts1h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts2h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts3h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts4/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts4h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts5/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts5h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts6/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts6h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts7/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts7h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts8/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts8h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts9/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/WCPT18/ts9h2o/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/f2s/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/f2s-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/f2s-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/h2s/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/h2s-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/h2s-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/me2s/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/me2s-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/me2s-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/nf3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/nf3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/nf3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/nh3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/nh3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/nh3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/nme3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/nme3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/nme3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/pf3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/pf3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/pf3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/ph3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/ph3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/ph3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/pme3/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/pme3-cbh22/struc.xyz
xcbm/GMTKN55_Dataset/GMTKN55_SLIM20/STRUCTURES/YBDE18/pme3-ch2/struc.xyz
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_ACONF.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_ADIM6.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_AHB21.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_AL2X6.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_ALK8.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_ALKBDE10.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_Amino20x4.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_BH76.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_BH76RC.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_BHDIV10.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_BHPERI.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_BHROT27.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_BSR36.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_BUT14DIOL.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_C60ISO.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_CARBHB12.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_CDIE20.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_CHB6.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_DARC.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_DC13.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_DIPCS10.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_FH51.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_G21EA.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_G21IP.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_G2RC.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_HAL59.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_HEAVY28.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_HEAVYSB11.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_ICONF.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_IDISP.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_IL16.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_INV24.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_ISO34.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_ISOL24.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_MB16-43.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_MCONF.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_NBPRC.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_PA26.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_PArel.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_PCONF21.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_PNICO23.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_PX13.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_RC21.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_RG18.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_RSE43.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_S22.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_S66.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_SCONF.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_SIE4x4.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_SLIM05.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_TAUT15.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_UPU23.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_W4-11.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_WATER27.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_WCPT18.txt
xcbm/GMTKN55_Dataset/STOCHIOMETRY/STOCHIOMETRY_YBDE18.txt
xcbm/GMTKN55_Dataset/STRUCTURES/ACONF/B_G/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ACONF/B_T/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ACONF/H_g+t+g-/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/ACONF/H_gtt/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/ACONF/H_x+g-g-/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/ADIM6/AD2/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/10/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/12/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/15/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/1A/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/21/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/3A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/3B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/4A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/4B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/5A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/5B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/6A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/6B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/7A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/7B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/8A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/8B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/9A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AHB21/9B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AL2X6/al2cl6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AL2X6/al2f6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AL2X6/al2h6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AL2X6/al2me4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AL2X6/al2me5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AL2X6/al2me6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AL2X6/alcl3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AL2X6/alf3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AL2X6/alh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AL2X6/alme2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/AL2X6/alme3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li2_ch2n_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li2_ch4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li3_me/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li4_c/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li4_me4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li5_ch/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li_ch2n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li_h/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li_me/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/li_na_h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/na+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/na2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/na2_h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALK8/na8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/be/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/bef/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/beo/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/ca/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/cao/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/h/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/hf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/k/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/kf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/li/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/lif/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/lio/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/mg/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/mgo/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/mgs/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/na/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/nao/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ALKBDE10/s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ALA_xab/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ALA_xac/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ALA_xag/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ALA_xai/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ALA_xak/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ARG_xak/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ARG_xbv/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ARG_xbx/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ARG_xby/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ARG_xci/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ASN_xab/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ASN_xae/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ASN_xaf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ASN_xah/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ASN_xaj/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ASP_xad/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ASP_xau/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ASP_xay/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ASP_xaz/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ASP_xbc/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/CYS_xag/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/CYS_xah/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/CYS_xai/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/CYS_xal/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/CYS_xao/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLN_xai/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLN_xal/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLN_xan/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLN_xap/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLN_xat/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLU_xad/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLU_xal/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLU_xar/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLU_xav/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLU_xbi/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLY_xab/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLY_xac/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLY_xad/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLY_xae/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/GLY_xag/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/HIS_xah/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/HIS_xam/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/HIS_xaq/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/HIS_xau/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/HIS_xav/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ILE_xae/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ILE_xag/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ILE_xaj/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ILE_xak/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/ILE_xaq/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/LEU_xad/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/LEU_xae/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/LEU_xap/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/LEU_xaq/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/LEU_xbb/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/LYS_xan/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/LYS_xao/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/LYS_xap/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/LYS_xas/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/LYS_xat/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/MET_xag/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/MET_xav/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/MET_xbf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/MET_xbm/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/MET_xbo/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/PHE_xab/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/PHE_xal/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/PHE_xan/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/PHE_xar/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/PHE_xaw/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/PRO_xab/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/PRO_xac/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/PRO_xad/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/PRO_xae/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/PRO_xaf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/SER_xad/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/SER_xaf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/SER_xah/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/SER_xak/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/SER_xar/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/THR_xab/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/THR_xag/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/THR_xah/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/THR_xal/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/THR_xaq/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/TRP_xac/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/TRP_xaf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/TRP_xag/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/TRP_xah/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/TRP_xao/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/TYR_xab/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/TYR_xag/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/TYR_xah/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/TYR_xan/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/TYR_xar/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/VAL_xad/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/VAL_xaf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/VAL_xah/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/VAL_xaj/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/Amino20x4/VAL_xak/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/C2H5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/C2H6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/C5H8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/CH2OH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/CH4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/H2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/H2O/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/H2S/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/HS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/N2H/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/N2H2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/NH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/NH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/NH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/O/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/PH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/PH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT01/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT02/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT03/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT04/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT05/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT06/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT07/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT08/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT09/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT12/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT15/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT16/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT17/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT18/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT19/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT20/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT21/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/RKT22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/c2h4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/c2h5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/c2h5ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/c3h7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/c3h7ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/ch3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/ch3cl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/ch3f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/ch3fclts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/ch3oh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/cl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/cl-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/clch3clcomp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/clch3clts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/clf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/co/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/f-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/f2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/fch3clcomp1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/fch3clcomp2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/fch3clts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/fch3fcomp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/fch3fts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/h/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hch3clts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hclhts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hcn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hcnts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hco/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hcots/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hf2ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hfch3ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hfhts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hn2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hn2ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hnc/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hoch3fcomp1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hoch3fcomp2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/hoch3fts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/n2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/n2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/n2ohts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/oh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76/oh-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/C2H5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/C2H6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/C5H8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/CH2OH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/CH4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/H2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/H2O/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/H2S/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/HS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/N2H/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/N2H2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/NH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/NH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/NH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/O/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/PH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/PH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT01/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT02/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT03/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT04/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT05/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT06/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT07/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT08/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT09/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT12/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT15/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT16/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT17/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT18/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT19/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT20/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT21/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/RKT22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/c2h4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/c2h5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/c2h5ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/c3h7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/c3h7ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/ch3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/ch3cl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/ch3f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/ch3fclts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/ch3oh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/cl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/cl-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/clch3clcomp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/clch3clts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/clf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/co/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/f-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/f2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/fch3clcomp1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/fch3clcomp2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/fch3clts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/fch3fcomp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/fch3fts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/h/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hch3clts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hclhts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hcn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hcnts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hco/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hcots/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hf2ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hfch3ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hfhts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hn2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hn2ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hnc/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hoch3fcomp1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hoch3fcomp2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/hoch3fts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/n2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/n2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/n2ohts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/oh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BH76RC/oh-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ed1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ed10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ed2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ed3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ed4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ed5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ed6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ed7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ed8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ed9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ts1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ts10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ts2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ts3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ts4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ts5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ts6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ts7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ts8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHDIV10/ts9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/00r/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/01r/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/01ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/02r/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/02ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/03r/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/03ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/04r/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/04ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/05r/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/05ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/06ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/07r/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/07ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/08ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/09r/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/09ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/1,3-Butadiene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/1,3-Cyclohexadiene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/1,3-Cyclopentadiene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/1,3-Pentadiene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/1,5-Hexadiene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13_c2h4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13r_1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13r_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13r_3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13r_4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13r_5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13r_6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13r_7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13r_8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13r_9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13ts_1a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13ts_2a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13ts_3a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13ts_4a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13ts_5a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13ts_6a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13ts_7a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13ts_8a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/13ts_9a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/Benzocyclobutane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/Cis-triscyclopropacyclohexane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/Cyclobutene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/Cyclohexene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/Cyclonona-1,4,7-triene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/Ethylene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/Norbornene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/TS1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/TS10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/TS11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/TS2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/TS3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/TS4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/TS5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/TS6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/TS7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/TS8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/TS9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/cis-1,3,5-Hexatriene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHPERI/ortho-xylylene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/acetamide_RC/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/acetamide_TS1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/acetamide_TS2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/bifuran_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/bifuran_anti/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/bifuran_syn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/biphenyl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/biphenyl_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/bithiophene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/bithiophene_anti/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/bithiophene_syn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/butadiene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/butadiene_scis/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/butadiene_strans/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/ethane_ecl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/ethane_st/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/ethylthiourea_0/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/ethylthiourea_180/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/ethylthiourea_TS1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/ethylthiourea_TS2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/h2o2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/h2o2_cis/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/h2o2_trans/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/h2s2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/h2s2_cis/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/h2s2_trans/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/methanol_ecl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/methanol_st/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/methylamine_ecl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/methylamine_st/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/n2h4_ecl1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/n2h4_ecl2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/n2h4_st1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/nh2oh_ecl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/nh2oh_st1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/nh2oh_st2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/tmethane_0/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/tmethane_120/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/tmethane_180/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BHROT27/tmethane_60/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/c1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/c2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/c2h6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/c3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/c4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/c5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/ch4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h12/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h15/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/h9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r12/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r15/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r16/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BSR36/r9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B12/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B15/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B16/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B17/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B18/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B19/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B20/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B21/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B23/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B24/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B25/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B26/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B27/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B28/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B29/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B30/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B31/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B32/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B33/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B34/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B35/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B36/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B37/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B38/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B39/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B40/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B41/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B42/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B43/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B44/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B45/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B46/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B47/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B48/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B49/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B50/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B51/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B52/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B53/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B54/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B55/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B56/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B57/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B58/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B59/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B60/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B61/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B62/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B63/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B64/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B65/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/BUT14DIOL/B9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/C60ISO/1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/C60ISO/10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/C60ISO/2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/C60ISO/3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/C60ISO/4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/C60ISO/5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/C60ISO/6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/C60ISO/7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/C60ISO/8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/C60ISO/9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/1CL/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/1CL_A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/1CL_B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/1N/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/1N_A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/1N_B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/1O/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/1O_A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/1O_B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/2CL/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/2CL_A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/2CL_B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/2N/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/2N_A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/2N_B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/2O/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/2O_A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/2O_B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/3CL/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/3CL_A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/3CL_B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/3N/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/3N_A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/3N_B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/3O/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/3O_A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/3O_B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/4CL/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/4CL_A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/4CL_B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/4N/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/4N_A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/4N_B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/4O/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/4O_A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CARBHB12/4O_B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P20/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P25/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P26/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P40/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P43/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P44/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P45/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P46/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P47/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P48/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P49/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P51/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P52/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P56/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/P60/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R20/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R21/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R25/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R26/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R28/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R29/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R40/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R43/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R44/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R45/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R46/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R47/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R48/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R49/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R51/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R52/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R56/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R57/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CDIE20/R60/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/22A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/22B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/23/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/23A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/23B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/24/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/24A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/24B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/25/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/25A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/25B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/26/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/26A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/26B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/27/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/27A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/CHB6/27B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P10X/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P7X/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P8X/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/P9X/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/butadiene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/chdiene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/cpdiene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/ethene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/ethine/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/furane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/malein/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DARC/maleinNH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/13dip/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/C6Cl6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/C6H6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/CL2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/HCL/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/ISO_C8H8_1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/ISO_C8H8_41/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/ISO_E35/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/ISO_E36/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/ISO_P35/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/ISO_P36/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/be/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/be4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/c20bowl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/c20cage/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/c2h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/c2h4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/carbooxo1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/carbooxo2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/ch2n2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/ethen/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/heptahexaene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/heptatriyne/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/o3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/o3_c2h2_add/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/o3_c2h4_add/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/omcb/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/s2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/s8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DC13/tmethen/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/be/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/be_2+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/c2h4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/c2h4_2+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/c2h6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/c2h6_2+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/c4h4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/c4h4_2+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/ch2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/ch2o_2+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/h2s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/h2s_2+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/mg/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/mg_2+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/n2h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/n2h2_2+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/nh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/nh3_2+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/ph3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/DIPCS10/ph3_2+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/1-hexene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/1-pentene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/1-pentyne/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/2-pentyne/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/3-hexene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/3-methylpentane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C2H4OH_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C2H5CCNCHCH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C2H5CClCHCH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C2H5CO2CH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C2H5CO2H/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C2H5CONH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C2H5O_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C3H7CHCO/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C3H7CN/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C3H7CO2C2H3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C3H7CO2H/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C3H7CONH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C3H7NCO/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C3H7NH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C3H7SH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C3H7S_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C4H9CHO/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C4H9CO2H/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C4H9NCO/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C4H9NH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C4H9NHCONH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C4H9NO2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C4H9ONO/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C4H9SO2H/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C4H9SO3H/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/C6H12O/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/CO/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/CO2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/COCl2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/CO_2NHC3H7_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/Cl2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/H2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/H2C-C5-CH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/H2CO/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/H2O/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/H2O2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/H2S/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/HCN/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/HCO2C5H11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/HCON_C2H5_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/HCl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/Heptene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/NH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/OS_C2H5_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/S_C2H5_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/ax-methylcyclohexene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/butanediol/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/cis-2-pentene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/diethylamine/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/diethyloxirane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/dimethylbutane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/dimethyloxirane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/dimethylpyrrole/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/eq-methylcyclohexene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/ethene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/ethyl-g-butyrolactone/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/heptatriyne/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/hexandione/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/hexyne/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/methanol/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/methyl-d-valerolactone/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/methylcyclohexa-1,3-diene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/methylcyclohexa-1,4-diene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/methylcyclohexane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/methylfuran/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/methylimidazole/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/methylpyrazole/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/methylpyridine/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/methylpyrrole/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/n-hexane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/n-nonane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/neo-hexane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/pentadiene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/pentanediol/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/pentanol/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/propylfuran/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/propyloxirane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/propylthiophene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/tetramethylpentane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/toluene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/FH51/trans-2-pentene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_10n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_11n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_12/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_12n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_13n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_14n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_15/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_15n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_16/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_16n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_17/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_17n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_18/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_18n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_19/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_19n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_20/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_20n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_21/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_21n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_22n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_23/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_23n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_24/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_24n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_25/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_25n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_8n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_9n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_c/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_c-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_cl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_cl-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_f-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_o-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_p-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_s-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_si/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21EA/EA_si-/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/12/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/137/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/18/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/19/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/20/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/25/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/26/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/30/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/34/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/37/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/43/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/44/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/45/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/48/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/51/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_59/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_60/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_61/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_62/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_63/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_64/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_65/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_66/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_67/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_68/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_70/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_71/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_72/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_73/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_74/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_75/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_76/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_77/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_78/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_79/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_80/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/IP_n65/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/al/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/al+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/b+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/be/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/be+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/c/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/c+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/cl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/cl+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/f+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/h/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/li/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/li+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/mg/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/mg+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/n+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/na/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/na+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/o+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/p+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/s+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/si/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G21IP/si+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/100/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/104/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/106/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/113/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/117/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/118/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/121/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/126/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/128/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/18/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/21/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/23/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/24/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/25/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/26/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/30/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/32/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/33/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/34/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/39/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/40/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/45/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/47/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/51/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/52/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/56/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/57/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/58/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/59/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/60/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/61/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/62/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/66/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/67/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/68/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/73/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/82/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/88/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/94/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/G2RC/97/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/11_benF3-benA/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/11_benF3-benAB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/11_benF3-benB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/12_benF6-benA/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/12_benF6-benAB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/12_benF6-benB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/19_benCl-acetoneA/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/19_benCl-acetoneAB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/19_benCl-acetoneB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/20_benBr-acetoneA/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/20_benBr-acetoneAB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/20_benBr-acetoneB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/21_benI-acetoneA/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/21_benI-acetoneAB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/21_benI-acetoneB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/22_benCl-Nm3A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/22_benCl-Nm3AB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/22_benCl-Nm3B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/23_benBr-Nm3A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/23_benBr-Nm3AB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/23_benBr-Nm3B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/24_benI-Nm3A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/24_benI-Nm3AB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/24_benI-Nm3B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/25_benBr-mSHA/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/25_benBr-mSHAB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/25_benBr-mSHB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/26_benI-mSHA/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/26_benI-mSHAB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/26_benI-mSHB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/27_CH3Br-benA/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/27_CH3Br-benAB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/27_CH3Br-benB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/28_CH3I-benA/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/28_CH3I-benAB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/28_CH3I-benB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/29_CF3Br-benA/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/29_CF3Br-benAB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/29_CF3Br-benB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/30_CF3I-benA/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/30_CF3I-benAB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/30_CF3I-benB/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/BrBr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/BrBr_FCCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/BrBr_FMe/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/BrBr_NCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/BrBr_NH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/BrBr_OCH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/BrBr_OPH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/BrBr_PCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/BrBr_pyr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/F3CI/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FBr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FCCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FCl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FI/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FI_FCCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FI_FMe/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FI_NCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FI_NH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FI_OCH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FI_OPH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FI_PCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FI_pyr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/FMe/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/MeI/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/MeI_FCCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/MeI_FMe/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/MeI_NCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/MeI_NH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/MeI_OCH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/MeI_OPH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/MeI_PCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/MeI_pyr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NBS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NCH_F3CI/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NCH_FBr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NCH_FCl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NCH_NBS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NCH_NIS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NCH_PhBr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NCH_PhI/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NH3_F3CI/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NH3_FBr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NH3_FCl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NH3_NBS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NH3_NIS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NH3_PhBr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NH3_PhI/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/NIS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/OCH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/OPH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/PCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/PCH_F3CI/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/PCH_FBr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/PCH_FCl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/PCH_NBS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/PCH_NIS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/PCH_PhBr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/PCH_PhI/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/PhBr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/PhI/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HAL59/pyr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/bih3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/bih3_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/bih3_h2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/bih3_h2s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/bih3_hbr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/bih3_hcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/bih3_hi/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/bih3_nh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/h2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/h2s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/hbr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/hcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/hi/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/nh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/pbh4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/pbh4_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/pbh4_bih3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/pbh4_h2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/pbh4_hbr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/pbh4_hcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/pbh4_hi/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/pbh4_teh2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/sbh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/sbh3_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/sbh3_h2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/sbh3_h2s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/sbh3_hbr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/sbh3_hcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/sbh3_hi/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/sbh3_nh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/teh2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/teh2_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/teh2_h2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/teh2_h2s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/teh2_hbr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/teh2_hcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/teh2_hi/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVY28/teh2_nh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/as2me4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/asme2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/br/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/br2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/cl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/cl2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/ge2h6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/geh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/h2s2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/h2se2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/p2me4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/pb2me6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/pbme3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/pme2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/sb2me4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/sbme2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/seh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/sh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/sn2me6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/snme3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/te2me2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/HEAVYSB11/teme/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/H2S2O7_1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/H2S2O7_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/H2S2O7_3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/H4P2O7_1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/H4P2O7_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/H4P2O7_3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/H4P2O7_4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/N3H5_1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/N3H5_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/N3H5_3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/N3P3H12_1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/N3P3H12_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/N4H6_1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/N4H6_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/N4H6_3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/P7H7_1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/P7H7_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/S4O4_1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/S4O4_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/S8_1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/S8_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/SI5H12_1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/SI5H12_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/SI5H12_3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/SI5H12_4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/SI6H12_1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ICONF/SI6H12_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/F14f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/F14l/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/F22f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/F22l/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/ant/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/antdimer/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/octane1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/octane2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/pc22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/pxylene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/undecan1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IDISP/undecan2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/008/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/008A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/008B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/144/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/144A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/144B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/147/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/147A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/147B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/148/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/148A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/148B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/150/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/150A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/150B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/152/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/152A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/152B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/187/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/187A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/187B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/202/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/202A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/202B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/212/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/212A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/212B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/213/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/213A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/213B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/214/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/214A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/214B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/227/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/227A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/227B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/228/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/228A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/228B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/229/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/229A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/229B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/230/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/230A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/230B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/231/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/231A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/IL16/231B/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/BN_Corannulene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/BN_Corannulene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/BN_Sumanene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/BN_Sumanene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Corannulene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Corannulene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Dibenzocarbazole/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Dibenzocarbazole_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Dibenzocycloheptene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Dibenzocycloheptene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Ether/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Ether_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/H2O/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/H2O_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/H2S/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/H2S_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Hexahelicene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Hexahelicene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Methinecyanine/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Methinecyanine_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/NCl3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/NCl3_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/NMe3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/NMe3_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/PCl3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/PCl3_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/PH2Ph/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/PH2Ph_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/PMe3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/PMe3_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/PPh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/PPh3_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Pentahelicene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Pentahelicene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/SO2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/SO2_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Sumanene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Sumanene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Tetrabenzopyracylene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Tetrabenzopyracylene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Tetrahelicene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Tetrahelicene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Thioether/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Thioether_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Triazasumanene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Triazasumanene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Triindenotriphenylene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/INV24/Triindenotriphenylene_TS/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E12/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E15/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E16/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E17/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E18/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E19/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E20/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E21/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E23/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E24/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E25/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E26/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E27/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E28/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E29/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E30/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E31/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E32/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E33/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E34/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/E9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P12/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P15/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P16/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P17/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P18/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P20/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P21/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P23/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P24/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P25/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P26/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P27/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P28/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P29/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P30/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P31/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P32/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P33/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P34/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISO34/P9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i10e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i10p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i11e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i11p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i12e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i12p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i13e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i13p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i14e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i14p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i15e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i15p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i16e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i16p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i17e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i17p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i18e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i18p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i19e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i19p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i1e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i1p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i20e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i20p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i21e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i21p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i22e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i22p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i23e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i23p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i24e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i24p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i2e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i2p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i3e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i3p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i4e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i4p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i5e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i5p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i6e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i6p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i7e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i7p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i8e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i8p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i9e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/ISOL24/i9p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/01/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/02/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/03/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/04/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/05/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/06/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/07/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/08/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/09/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/12/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/15/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/16/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/17/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/18/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/19/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/20/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/21/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/23/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/24/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/25/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/26/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/27/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/28/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/29/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/30/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/31/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/32/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/33/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/34/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/35/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/36/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/37/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/38/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/39/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/40/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/41/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/42/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/43/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/AlH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/BH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/BeH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/CH4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/Cl2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/F2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/H2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/LiH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/MgH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/N2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/NaH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/O2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/P2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/S2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MB16-43/SiH4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/12/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/15/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/16/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/17/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/18/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/19/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/20/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/21/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/22/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/23/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/24/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/25/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/26/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/27/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/28/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/29/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/30/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/31/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/32/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/33/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/34/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/35/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/36/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/37/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/38/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/39/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/40/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/41/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/42/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/43/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/44/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/45/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/46/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/47/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/48/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/49/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/50/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/51/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/52/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/7/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/MCONF/9/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/BCl3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/BCl3PMe3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/BF3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/BF3PMe3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/BH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/BH3PH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/H2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/K_Cl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/K_F/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/K_H/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/PH3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/PMe3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/bh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/bz/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/cbut/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/ch/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/nh-bh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/nh2-bh2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/nh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/NBPRC/nh3-bh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/A/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/Ap/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/C/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/Cp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/G/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/Gp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/T/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/Tp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/ass/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/assp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/c2f6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/c2f6p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/c2h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/c2h2p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/ch2s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/ch2sp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/ch3cooh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/ch3coohp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/cys/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/cysp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/ethanol/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/ethanolp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/gly/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/glyp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/h2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/h2op/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/h2p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/h2s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/h2sp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/hcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/hclp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/nh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/nh3p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/p2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/p2p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/p4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/p4p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/p6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/p6p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/p8/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/p8p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/ph3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/ph3p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/phenol/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/phenolp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/phosphapyrrol/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/phosphapyrrolp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/si2h6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/si2h6p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/sih4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PA26/sih4p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/A0/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/A1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/A2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/T0/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/T1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/T2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/T3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/aminocoohbz1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/aminocoohbz2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/aminocoohbz3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/arg0/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/arg2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/c2cl41/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/c2cl42/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/c2cl43/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/c2h2f41/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/c2h2f42/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/h2s2o71/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/h2s2o72/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/h4p2o71/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/h4p2o72/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/his0/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/his1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/his2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/his3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/s4o41/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/s4o42/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/sugar0/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/sugar2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/sugar3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PArel/sugar4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/114/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/215/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/224/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/300/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/357/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/366/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/412/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/444/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/470/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/691/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/99/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/GLY_aL/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/GLY_aR/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/GLY_ab/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/GLY_b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/GLY_pII/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/SER_aL/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/SER_aR/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/SER_ab/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/SER_b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PCONF21/SER_pII/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/10a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/10b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/11/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/11a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/11b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/12/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/12a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/12b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/13/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/13a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/13b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/14/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/14a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/14b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/15/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/15a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/15b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/16/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/16a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/16b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/17/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/17a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/17b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/18/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/18a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PNICO23/18b/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/PX13/h2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PX13/h2o_2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PX13/h2o_2_ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PX13/h2o_3/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/PX13/h2o_4/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/PX13/h2o_5/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/PX13/h2o_6/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/PX13/hf_2/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/PX13/hf_4/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/PX13/hf_5/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/PX13/hf_6/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/PX13/nh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/PX13/nh3_2/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/PX13/nh3_3/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/PX13/nh3_4/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/RC21/10e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/RC21/10p1/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/RC21/2p1/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/RC21/3int1/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/RC21/ethylene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/RC21/me/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/RC21/pr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/RG18/ar/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/RG18/ar2/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/RG18/ar4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/RG18/bz/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/RG18/bzAr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/RG18/bzNe/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/RG18/c2h2/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/RG18/c2h6/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/RG18/hfKr/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/RG18/kr/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/RG18/ne6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/RSE43/E1/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/RSE43/E15/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/RSE43/E16/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/RSE43/E20/struc.xyz
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xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/IP_78/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/IP_80/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/NCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/NCH_FBr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/NCH_FCl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/NH2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/OHm/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/OHmH2O/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/P1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/P20/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/PCH/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/PCH_FCl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/RKT02/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/RKT10/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/RKT17/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/al/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/alcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/alcl3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ar/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ar2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ar3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ar4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/b2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/be/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/be+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/be_2+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/c/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/c2h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/c2h2Ar/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/c2h2Ne/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/c2h2p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ca/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/cao/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ccl2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/cf2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ch2s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ch2sp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ch3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ch3f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/cl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/cl2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/clf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/f+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/formic/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2+_1.25/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2+_1.5/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2+_1.75/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2o2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2o2_cis/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2o2_trans/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2s2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2s2_cis/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2s_2+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/h2se2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hclp/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hcn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hcnts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hco/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hcots/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/he/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/he+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hfKr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hfNe/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hfhts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hn2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hn2ts/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hnc/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hnnn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/hoo/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/k/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/kf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/kr/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/kr2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/kr3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/mg/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/mg+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/mgs/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ne/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ne3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ne4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/nh2oh_ecl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/nh2oh_st2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/nh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/nh3p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/oclo/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/oh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/reac1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/seh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/sh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/si/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/si+/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/sif4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/teh2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/teh2_hcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/teh2_hi/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/SLIM05/ts1/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/10a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/10b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/1a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/1b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/2a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/2b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/3a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/3b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/3c/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/3d/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/4a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/4b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/5a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/5b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/5c/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/6a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/6b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/6c/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/6d/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/7a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/7b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/8a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/8b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/9a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/TAUT15/9b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/0a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/0b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/1a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/1b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/1c/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/1e/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/1f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/1g/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/1m/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/1p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/2a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/2h/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/2p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/3a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/3b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/3d/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/4b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/5z/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/6p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/7a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/7p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/8d/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/9a/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/UPU23/aa/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/acetaldehyde/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/acetic/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/al/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/alcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/alcl3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/alf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/alf3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/alh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/alh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/allene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/b/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/b2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/b2h6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/be/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/be2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/becl2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/bef2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/bf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/bf3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/bh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/bh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/bhf2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/bn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/bn3pi/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/c/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/c-hcoh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/c-hono/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/c-hooo/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/c-n2h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/c2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/c2h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/c2h3f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/c2h4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/c2h5f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/c2h6/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/cch/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ccl2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/cf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/cf2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/cf4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch2-sing/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch2-trip/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch2c/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch2ch/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch2f2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch2nh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch2nh2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch3f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch3nh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch3nh2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ch4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/cl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/cl2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/cl2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/clcn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/clf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/clo/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/cloo/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/cn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/co/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/co2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/cs/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/cs2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/dioxirane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ethanol/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/f/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/f2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/f2co/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/f2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/fccf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/fo2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/foof/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/formic/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/glyoxal/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/h/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/h2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/h2cn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/h2co/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/h2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/h2s/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hccf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hcl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hcn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hcnh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hcno/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hco/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hcof/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hf/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hnc/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hnco/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hnnn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hno/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hocl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hocn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hof/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/honc/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hoo/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hooh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/hs/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ketene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/methanol/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/n/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/n2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/n2h/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/n2h4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/n2o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/nccn/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/nh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/nh2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/nh2cl/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/nh3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/no/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/no2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/o/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/o2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/o3/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/oclo/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ocs/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/of/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/oh/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/oxirane/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/oxirene/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/p/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/p2/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/p4/struc.xyz
xcbm/GMTKN55_Dataset/STRUCTURES/W4-11/ph3/struc.xyz
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xcbm/MGCDB84_Dataset/Reaction_Energy/Bauza30.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/Butanediol65.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/BzDC215.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/CE20.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/CO2Nitrogen16.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/CR20.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/CRBH20.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/CT20.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/CYCONF.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/DBH24.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/DIE60.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/DS14.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/EA13.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/EIE22.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/FmH2O10.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/G21EA.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/G21IP.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/H2O16Rel5.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/H2O20Bind10.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/H2O20Bind4.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/H2O20Rel10.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/H2O20Rel4.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/H2O6Bind8.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/HAT707.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/HB15.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/HB49.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/HNBrBDE18.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/HSG.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/HTBH38.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/HW30.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/HW6Cl.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/HW6F.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/IP13.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/ISOMERIZATION20.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/Ionic43.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/Melatonin52.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/NBC10.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/NBPRC.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/NC15.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/NHTBH38.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/PX13.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/Pentane14.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/PlatonicHD6.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/PlatonicIG6.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/PlatonicTAE6.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/RG10.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/S22.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/S66x8.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/SN13.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/SW49Bind345.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/SW49Rel345.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/SW49Rel6.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/Shields38.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/Styrene45.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/TA13.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/TAE140.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/WATER27.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/WCPT27.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/WCPT6.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/X40.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/XB18.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/XB51.dat
xcbm/MGCDB84_Dataset/Reaction_Energy/YMPJ519.dat