pymatgen
ase
juliacall
molSimplify
PACMAN-charge
cloudpickle
matminer
xgboost
scikit-learn==1.3.2
gemmi==0.7.0
phonopy
networkx
selfies
mendeleev
requests
MOFClassifier==0.1.1

[openbabel]
openbabel-wheel

[zeopp]
zeopp-lsmo
