├── LICENSE ├── README.md ├── cace ├── __init__.py ├── calculators │ ├── __init__.py │ └── cace_calculator.py ├── data │ ├── __init__.py │ ├── atomic_data.py │ └── neighborhood.py ├── models │ ├── __init__.py │ ├── atomistic.py │ └── combined.py ├── modules │ ├── __init__.py │ ├── angular.py │ ├── angular_tools.py │ ├── atomwise.py │ ├── blocks.py │ ├── charge_eq.py │ ├── cutoff.py │ ├── ewald.py │ ├── feature_mix.py │ ├── forces.py │ ├── grad.py │ ├── interaction.py │ ├── les_wrapper.py │ ├── metalwall.py │ ├── metalwall_qeq.py │ ├── polarization.py │ ├── preprocess.py │ ├── product_basis.py │ ├── radial.py │ ├── radial_transform.py │ ├── symmetrize_basis.py │ ├── transform.py │ ├── type.py │ └── utils.py ├── representations │ ├── __init__.py │ └── cace_representation.py ├── tasks │ ├── __init__.py │ ├── evaluate.py │ ├── lightning.py │ ├── load_data.py │ ├── loss.py │ └── train.py └── tools │ ├── __init__.py │ ├── io_utils.py │ ├── metric.py │ ├── output.py │ ├── parser_train.py │ ├── scatter.py │ ├── torch_geometric │ ├── README.md │ ├── __init__.py │ ├── batch.py │ ├── data.py │ ├── dataloader.py │ ├── dataset.py │ └── utils.py │ ├── torch_tools.py │ └── utils.py ├── examples ├── water_train.py ├── water_train_pl.py └── water_train_w_ft_pl.py ├── scripts ├── cace_alchemical_rep_v0.pth ├── compute_avg_e0.py ├── compute_cace_desc.py ├── split.py └── train.py ├── setup.py └── tests ├── ewald_nopbc.py ├── test-cace-representation-rotation.ipynb ├── test_angular.py ├── test_edge_encoder.py ├── test_elementwise_multiply_tensors.py ├── test_ewald.py ├── test_ewald_triclinic.py ├── test_neighborhood.py └── test_pol_triclinic.py /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/BingqingCheng/cace/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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