├── .github └── workflows │ ├── testing.yml │ └── update-precommit.yml ├── .gitignore ├── .pre-commit-config.yaml ├── README.md ├── datasets ├── README.md ├── example_crystal_elasticity_tensor_n100.json └── si_nmr_data.json ├── devtools └── check_prediction.py ├── notebooks ├── predict_atomic.py ├── predict_colab.ipynb ├── predict_general.py └── prepare_data.ipynb ├── pretrained └── 20230627 │ ├── README.md │ ├── conda-environment.yaml │ ├── config_final.yaml │ └── model_final.ckpt ├── pyproject.toml ├── scripts ├── README.md ├── configs │ ├── atomic_tensor.yaml │ └── materials_tensor.yaml ├── train_atomic_tensor.py └── train_materials_tensor.py ├── src └── matten │ ├── __init__.py │ ├── _typing.py │ ├── _version.py │ ├── data │ ├── __init__.py │ ├── _dtype.py │ ├── _key.py │ ├── data.py │ ├── datamodule.py │ ├── dataset.py │ ├── irreps.py │ ├── split.py │ └── transform.py │ ├── dataset │ ├── __init__.py │ └── structure_scalar_tensor.py │ ├── log.py │ ├── model │ ├── __init__.py │ ├── model.py │ ├── task.py │ └── utils.py │ ├── model_factory │ ├── __init__.py │ ├── task.py │ ├── tfn_atomic_tensor.py │ ├── tfn_scalar_tensor.py │ └── utils.py │ ├── nn │ ├── __init__.py │ ├── _nequip.py │ ├── conv.py │ ├── embedding.py │ ├── nodewise.py │ ├── readout.py │ ├── sequential.py │ └── utils.py │ ├── predict.py │ ├── utils.py │ └── utils_wandb.py └── tests ├── data ├── test_data.py ├── test_split.py └── test_transform.py ├── model ├── test_task.py └── test_tfn_tensor.py ├── nn ├── test_embedding.py └── test_nodewise.py └── test_files └── elastic_tensor_one.json /.github/workflows/testing.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wengroup/matten/HEAD/.github/workflows/testing.yml -------------------------------------------------------------------------------- /.github/workflows/update-precommit.yml: -------------------------------------------------------------------------------- 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