├── LICENSE ├── README.md ├── assets ├── figure-1.png ├── intro-1.png ├── table-1.png └── table-2.png ├── efficiency-comparison ├── README.md ├── constants │ ├── Jd.pt │ ├── coefficient_f2sh.pt │ ├── coefficient_sh2f.pt │ ├── const_gaunt2wigner.pt │ └── const_wigner2gaunt.pt ├── f2sh.py ├── fft.py ├── sh2f.py ├── test_equi_conv.ipynb ├── test_equi_feat.ipynb └── test_equi_many-body.ipynb └── force-field-modeling-3bpa ├── MACE ├── .gitattributes ├── .github │ └── workflow │ │ └── lint.yml ├── .gitignore ├── .style.yapf ├── LieCG │ ├── CG_coefficients │ │ ├── CG_rot.py │ │ ├── CG_rot_real.py │ │ └── __init__.py │ ├── Lie_groups │ │ └── Rotations.py │ ├── __init__.py │ └── test │ │ └── test_cg_rot.py ├── MACE │ ├── __init__.py │ ├── data │ │ ├── __init__.py │ │ ├── atomic_data.py │ │ ├── ethanol.py │ │ ├── neighborhood.py │ │ ├── rmd17.py │ │ ├── three_bpa.py │ │ └── utils.py │ ├── modules │ │ ├── __init__.py │ │ ├── blocks.py │ │ ├── coefficient_f2sh.pt │ │ ├── coefficient_sh2f.pt │ │ ├── efficient_multi_tensor_product.py │ │ ├── efficient_utils.py │ │ ├── irreps_tools.py │ │ ├── loss.py │ │ ├── models.py │ │ ├── radial.py │ │ ├── sparse_tools.py │ │ ├── spherical_harmonics.py │ │ ├── symmetric_contraction.py │ │ └── utils.py │ └── tools │ │ ├── __init__.py │ │ ├── arg_parser.py │ │ ├── calculator.py │ │ ├── checkpoint.py │ │ ├── complex_ops.py │ │ ├── config.py │ │ ├── degree.py │ │ ├── torch_tools.py │ │ ├── train.py │ │ └── utils.py ├── MANIFEST.in ├── README.md ├── requirements.txt ├── scripts │ ├── eval_configs.py │ ├── plot_error.py │ ├── run_train.py │ ├── setup_env.sh │ └── utils.py ├── setup.py └── tests │ ├── test_data.py │ ├── test_models.py │ ├── test_modules.py │ ├── test_sparse_ops.py │ ├── test_spherical_harmonics.py │ └── test_tools.py ├── README.md ├── downloads └── dataset_3BPA.tar.gz └── run_3bpa.sh /LICENSE: -------------------------------------------------------------------------------- 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