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pacemaker#

pacemaker is a tool for fitting of interatomic potentials in a general nonlinear Atomic Cluster Expansion (ACE) form.

Documentation#

Please use the navigation bar on the left to explore the documentation.

Citation#

Please cite following papers:

BibTeX:

@article{lysogorskiy2023active,
  title={Active learning strategies for atomic cluster expansion models},
  author={Lysogorskiy, Yury and Bochkarev, Anton and Mrovec, Matous and Drautz, Ralf},
  journal={Physical Review Materials},
  volume={7},
  number={4},
  pages={043801},
  year={2023},
  publisher={APS}
}

@article{bochkarev2022efficient,
  title={Efficient parametrization of the atomic cluster expansion},
  author={Bochkarev, Anton and Lysogorskiy, Yury and Menon, Sarath and Qamar, Minaam and Mrovec, Matous and Drautz, Ralf},
  journal={Physical Review Materials},
  volume={6},
  number={1},
  pages={013804},
  year={2022},
  publisher={APS}
}

@article{lysogorskiy2021performant,
  title={Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon},
  author={Lysogorskiy, Yury and Oord, Cas van der and Bochkarev, Anton and Menon, Sarath and Rinaldi, Matteo and Hammerschmidt, Thomas and Mrovec, Matous and Thompson, Aidan and Cs{\'a}nyi, G{\'a}bor and Ortner, Christoph and others},
  journal={npj Computational Materials},
  volume={7},
  number={1},
  pages={1--12},
  year={2021},
  publisher={Nature Publishing Group}
}

@article{drautz2019atomic,
  title={Atomic cluster expansion for accurate and transferable interatomic potentials},
  author={Drautz, Ralf},
  journal={Physical Review B},
  volume={99},
  number={1},
  pages={014104},
  year={2019},
  publisher={APS}
}