About

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

Documentation

Please check the documentation for details here.

Installation

From PyPi:

pip install chemfit

Or, locally:

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

Citation

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

@misc{sallermann2026chemfitframeworkautomatedhighdimensional,
      title={ChemFit: A framework for automated high-dimensional model parameter optimization},
      author={Moritz Sallermann and Amrita Goswami and Rosana Collepardo-Guevara and Alberto Ocana 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?

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