.gitignore
.gitmodules
CODEOWNERS
LICENSE
MANIFEST.in
README.md
download.sh
logo1.png
logo2.png
setup.cfg
setup.py
test_requirements.txt
.github/wip.yml
.github/workflows/deploy-docs.yml
.github/workflows/deploy-pypi.yml
.github/workflows/deploy-test-pypi.yml
.github/workflows/docs.yml
.github/workflows/flake8.yml
.github/workflows/mypy.yml
.github/workflows/runnable_submodules.yml
.github/workflows/stable-torch.yml
.github/workflows/tools.yml
.github/workflows/unittest.yml
ci/install_dependencies.sh
dataset/xyz_files/13.xyz
dataset/xyz_files/28.xyz
dataset/xyz_files/304.xyz
dataset/xyz_files/50.xyz
dataset/xyz_files/98.xyz
dataset/xyz_files/CH4-5.xyz
docs/.gitignore
docs/api.rst
docs/conf.py
docs/index.rst
docs/start.rst
docs/tips.rst
examples/.gitignore
examples/README.txt
examples/ase_interface.py
examples/energy_force.py
examples/jit.py
examples/load_from_neurochem.py
examples/neurochem_trainer.py
examples/nnp_training.py
examples/nnp_training_force.py
examples/vibration_analysis.py
tests/common_aev_test.py
tests/test_aev.py
tests/test_aev_benzene_md.py
tests/test_aev_nist.py
tests/test_aev_tripeptide_md.py
tests/test_ase.py
tests/test_data.py
tests/test_energies.py
tests/test_ensemble.py
tests/test_forces.py
tests/test_grad.py
tests/test_jit_builtin_models.py
tests/test_neurochem.py
tests/test_padding.py
tests/test_periodic_table_indexing.py
tests/test_structure_optim.py
tests/test_utils.py
tests/test_vibrational.py
tests/test_data/inputtrain.ipt
tests/test_data/inputtrain.yaml
tests/test_data/rHCNO-5.2R_16-3.5A_a4-8.params
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torchani/__init__.py
torchani/aev.py
torchani/ase.py
torchani/models.py
torchani/nn.py
torchani/units.py
torchani/utils.py
torchani.egg-info/PKG-INFO
torchani.egg-info/SOURCES.txt
torchani.egg-info/dependency_links.txt
torchani.egg-info/requires.txt
torchani.egg-info/top_level.txt
torchani/data/__init__.py
torchani/data/_pyanitools.py
torchani/neurochem/__init__.py
torchani/neurochem/trainer.py
torchani/resources/README.md
torchani/resources/ani-1ccx_8x.info
torchani/resources/ani-1x_8x.info
torchani/resources/ani-2x_8x.info
torchani/resources/ani-1ccx_8x/rHCNO-5.2R_16-3.5A_a4-8.params
torchani/resources/ani-1ccx_8x/sae_linfit.dat
torchani/resources/ani-1ccx_8x/train
torchani/resources/ani-1ccx_8x/train0/cost.dat
torchani/resources/ani-1ccx_8x/train0/inputtrain.ipt
torchani/resources/ani-1ccx_8x/train0/output.opt
torchani/resources/ani-1ccx_8x/train0/rHCNO-5.2R_16-3.5A_a4-8.params
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torchani/resources/ani-1ccx_8x/train0/networks/ANN-C.nnf
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