├── LICENSE ├── README.md ├── examples ├── optimizer.ipynb └── predict.ipynb ├── scripts ├── featurizer.py ├── models.py ├── optimizer.py ├── predictor.py └── xyz_to_zmat.py ├── trained_models ├── angle_model.h5 ├── bond_model.h5 ├── dihedrals_model.h5 └── nonbonds_model.h5 └── weights ├── angle_weights.h5 ├── bond_weights.h4 ├── bond_weights.h5 ├── dihedral_weights.h5 └── nonbonds_weights.h5 /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/devalab/BAND-NN/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/devalab/BAND-NN/HEAD/README.md -------------------------------------------------------------------------------- /examples/optimizer.ipynb: -------------------------------------------------------------------------------- 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