├── .gitignore ├── LICENSE.txt ├── README.md ├── pyproject.toml ├── scripts ├── sgdml_dataset_from_aims.py ├── sgdml_dataset_from_extxyz.py ├── sgdml_dataset_from_ipi.py ├── sgdml_dataset_to_extxyz.py ├── sgdml_dataset_via_ase.py └── sgdml_datasets_from_model.py ├── setup.cfg ├── setup.py └── sgdml ├── __init__.py ├── cli.py ├── get.py ├── intf ├── __init__.py └── ase_calc.py ├── predict.py ├── solvers ├── __init__.py ├── analytic.py └── iterative.py ├── torchtools.py ├── train.py └── utils ├── __init__.py ├── desc.py ├── io.py ├── perm.py └── ui.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/stefanch/sGDML/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/stefanch/sGDML/HEAD/LICENSE.txt 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