├── .gitignore ├── README.md ├── config ├── convert.yaml ├── dimenet.yaml └── dimenet_pp.yaml ├── convert_tf_ckpt_to_pytorch.py ├── main.py ├── modules ├── activations.py ├── basis_utils.py ├── bessel_basis_layer.py ├── dimenet.py ├── dimenet_pp.py ├── embedding_block.py ├── envelope.py ├── initializers.py ├── interaction_block.py ├── interaction_pp_block.py ├── output_block.py ├── output_pp_block.py ├── residual_layer.py └── spherical_basis_layer.py └── qm9.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/xnuohz/DimeNet-dgl/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/xnuohz/DimeNet-dgl/HEAD/README.md -------------------------------------------------------------------------------- /config/convert.yaml: 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