├── .gitignore ├── MANIFEST.in ├── pyproject.toml └── src └── crystalgnns ├── __init__.py ├── crystal_preprocessing ├── __init__.py ├── crystal_preprocessors.py └── graph_builder.py ├── datasets ├── matbench_datasets.py └── utils.py ├── graph_dataset_tools ├── graph_tuple.py ├── line_graph.py └── model_preprocessors.py ├── kgcnn_layers ├── embedding_layers │ ├── atom_embedding.py │ └── edge_embedding.py ├── gates.py ├── graph_network │ ├── graph_network_base.py │ └── graph_networks.py ├── multiplicity_readout.py ├── preprocessing_layers.py └── utils.py ├── models ├── cgcnn │ ├── cgcnn.py │ └── cgcnn_asu.py ├── dimenet │ ├── dimenet_pp.py │ └── dimenet_pp_asu.py ├── graph_network │ ├── graph_network.py │ ├── graph_network_.py │ ├── graph_network_asu.py │ └── graph_network_configurator.py ├── megnet │ └── megnet.py ├── nested_graph_network │ └── nested_graph_network_asu.py └── schnet │ ├── schnet.py │ ├── schnet_asu.py │ └── schnet_extended_asu.py └── periodic_table ├── __init__.py ├── 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