├── .github ├── env-dev.yml ├── env-docs.yml └── workflows │ ├── CI.yaml │ ├── linting.yaml │ └── rtd.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── LICENSE.txt ├── README.md ├── docs ├── Makefile ├── _static │ ├── TM23Cu_sample_complexity.png │ ├── css │ │ └── mystyle.css │ └── diagram_part1.png ├── _templates │ ├── class.rst │ ├── func.rst │ └── layout.html ├── conf.py ├── index.rst ├── make.bat ├── notebooks │ ├── autotune.ipynb │ ├── getting_started.ipynb │ └── molecular_dynamics.ipynb ├── reference │ ├── cli.rst │ ├── franken-api │ │ ├── franken.calculators.rst │ │ ├── franken.config.rst │ │ ├── franken.rf.heads.rst │ │ ├── franken.rf.model.rst │ │ ├── franken.rf.scaler.rst │ │ └── franken.trainers.rst │ ├── franken-cli │ │ ├── franken.autotune.rst │ │ ├── franken.backbones.rst │ │ └── franken.create_lammps_model.rst │ └── index.rst ├── requirements.txt └── topics │ ├── installation.md │ ├── lammps.md │ └── model_registry.md ├── franken ├── __init__.py ├── autotune │ ├── __init__.py │ ├── __main__.py │ ├── cli.py │ └── script.py ├── backbones │ ├── __init__.py │ ├── cli.py │ ├── registry.json │ ├── utils.py │ └── wrappers │ │ ├── __init__.py │ │ ├── common_patches.py │ │ ├── fairchem_schnet.py │ │ ├── mace_wrap.py │ │ └── sevenn.py ├── calculators │ ├── __init__.py │ ├── ase_calc.py │ └── lammps_calc.py ├── config.py ├── data │ ├── __init__.py │ ├── base.py │ ├── distributed_sampler.py │ ├── fairchem.py │ ├── mace.py │ └── sevenn.py ├── datasets │ ├── PtH2O │ │ └── pth2o_dataset.py │ ├── TM23 │ │ └── tm23_dataset.py │ ├── __init__.py │ ├── registry.py │ ├── split_data.py │ ├── test │ │ ├── long.xyz │ │ ├── md.xyz │ │ ├── test.xyz │ │ ├── test_dataset.py │ │ ├── train.xyz │ │ └── validation.xyz │ └── water │ │ ├── HH_digitizer.csv │ │ ├── OH_digitizer.csv │ │ ├── OO_digitizer.csv │ │ ├── exp_rdf.csv │ │ └── water_dataset.py ├── metrics │ ├── __init__.py │ ├── base.py │ ├── functions.py │ └── registry.py ├── rf │ ├── __init__.py │ ├── atomic_energies.py │ ├── heads.py │ ├── model.py │ └── scaler.py ├── trainers │ ├── __init__.py │ ├── base.py │ ├── log_utils.py │ └── rf_cuda_lowmem.py └── utils │ ├── __init__.py │ ├── distributed.py │ ├── file_utils.py │ ├── hostlist.py │ ├── jac.py │ ├── linalg │ ├── __init__.py │ ├── cov.py │ ├── psdsolve.py │ └── tri.py │ └── misc.py ├── notebooks ├── autotune.ipynb ├── colab.ipynb ├── getting_started.ipynb └── molecular_dynamics.ipynb ├── pyproject.toml └── tests ├── __init__.py ├── conftest.py ├── test_FrankenPotential.py ├── test_backbones.py ├── test_backbones_utils.py ├── test_data.py ├── test_lammps.py ├── test_linalg.py ├── test_metrics.py ├── test_rf_heads.py ├── test_trainer.py ├── test_trainers_log_utils.py └── utils.py /.github/env-dev.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/CSML-IIT-UCL/franken/HEAD/.github/env-dev.yml 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