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:

• Bochkarev, A., Lysogorskiy, Y., Menon, S., Qamar, M., Mrovec, M., & Drautz, R. (2022). Efficient parametrization of the atomic cluster expansion. Physical Review Materials, 6(1), 013804
• Lysogorskiy, Y., Oord, C. V. D., Bochkarev, A., Menon, S., Rinaldi, M., Hammerschmidt, T., ... & Drautz, R. (2021). Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon. npj Computational Materials, 7(1), 1-12

@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}
}