├── .gitignore ├── LICENSE ├── README.md ├── assets ├── res_plot.png └── res_plot_unrot.png ├── atom_info ├── README.md ├── crystal.json └── qm9.json ├── configs ├── README.md ├── md.yml ├── pbc.yml └── qm9.yml ├── datasets ├── __init__.py ├── _base.py ├── density.py └── small_density.py ├── generate_dataset.py ├── inference.ipynb ├── main.py ├── models ├── __init__.py ├── _base.py ├── infgcn.py ├── orbital.py └── utils.py ├── requirements.txt ├── utils.py └── visualize.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ccr-cheng/InfGCN-pytorch/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ccr-cheng/InfGCN-pytorch/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: 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