├── .gitignore ├── LICENSE ├── README.md ├── models └── c20 │ ├── C20.xyz │ ├── energy_model │ ├── args.npy │ └── validation │ │ ├── best_model.data-00000-of-00001 │ │ ├── best_model.index │ │ ├── best_model.meta │ │ └── checkpoint │ └── force_model │ ├── args.npy │ └── validation │ ├── best_model.data-00000-of-00001 │ ├── best_model.index │ ├── best_model.meta │ └── checkpoint ├── scripts ├── eval_energy_force.py ├── example_md_predictor.py ├── generate_environments.py ├── load_qm9.py └── train_energy_force.py ├── setup.py ├── src ├── __init__.py └── schnet │ ├── __init__.py │ ├── atoms.py │ ├── data.py │ ├── forces.py │ ├── md.py │ ├── models │ ├── __init__.py │ └── schnet.py │ └── nn │ ├── __init__.py │ ├── activation.py │ ├── initializers.py │ ├── layers │ ├── __init__.py │ ├── convolution.py │ ├── dense.py │ ├── distances.py │ ├── embedding.py │ ├── module.py │ ├── pooling.py │ └── rbf.py │ ├── train.py │ └── utils.py └── tests ├── __init__.py ├── data ├── atomref.npz └── qm9.db └── schnet ├── __init__.py ├── models └── __init__.py ├── nn ├── __init__.py └── layers │ └── __init__.py ├── test_atoms.py ├── test_data.py └── test_schnet.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNet/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNet/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNet/HEAD/README.md -------------------------------------------------------------------------------- /models/c20/C20.xyz: 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