├── .github └── workflows │ └── travis.yml ├── .gitignore ├── README.md ├── pyproject.toml ├── requirements.txt ├── schnax ├── __init__.py ├── energy.py ├── model │ ├── __init__.py │ ├── gaussian_smearing.py │ ├── interaction │ │ ├── __init__.py │ │ ├── aggregate.py │ │ ├── cfconv.py │ │ ├── cosine_cutoff.py │ │ ├── filter_network.py │ │ └── interaction.py │ ├── misc.py │ └── schnet.py └── utils │ ├── __init__.py │ ├── ase.py │ ├── distances.py │ ├── layer_hooks.py │ ├── schnetkit.py │ ├── stateless.py │ └── train.py ├── tests ├── assets │ ├── model_n1.torch │ ├── model_n5.torch │ ├── zro2_n_1500.in │ ├── zro2_n_324.in │ ├── zro2_n_768.in │ └── zro2_n_96.in ├── interaction_test_case.py ├── test_cfconv.py ├── test_distance_expansion.py ├── test_distances.py ├── test_embeddings.py ├── test_interaction.py ├── test_schnetkit_end_to_end.py ├── test_schnetkit_end_to_end_no_activations.py └── test_utils │ ├── __init__.py │ ├── activation.py │ ├── initialize.py │ └── mock_environment_provider.py └── train ├── __init__.py ├── iso17.ipynb └── train.py /.github/workflows/travis.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/fabiannagel/schnax/HEAD/.github/workflows/travis.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/fabiannagel/schnax/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/fabiannagel/schnax/HEAD/README.md -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- 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