About

ChemFit is a Python package for concurrent force-field parameter optimization. It can be used with ASE calculators and external executables.

Installation

From PyPi:

pip install chemfit

Or, locally:

git clone git@github.com:MSallermann/chemfit.git
pip install chemfit

Documentation

Please check the documentation for details here.

Citation

If you find ChemFit useful and happen to use it in any academic context, please use this reference to cite it:

@misc{sallermann2026chemfitconcurrentframeworkmodel,
      title={ChemFit: A concurrent framework for model parametrization},
      author={Moritz Sallermann and Amrita Goswami and Hannes Jónsson and Elvar Ö. Jónsson and Jorge R. Espinosa},
      year={2026},
      eprint={2603.11769},
      archivePrefix={arXiv},
      primaryClass={physics.chem-ph},
      url={https://arxiv.org/abs/2603.11769},
}

Thanks!

Problems?

Please open an issue here.