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:
- Lysogorskiy, Y., Bochkarev, A., Mrovec, M. and Drautz, R. Active learning strategies for atomic cluster expansion models. PRM 7(4) 043801 (2023)
- Bochkarev, A., Lysogorskiy, Y., Menon, S., Qamar, M., Mrovec, M. and Drautz, R. Efficient parametrization of the atomic cluster expansion. PRM 6(1) 013804 (2022)
- Lysogorskiy, Y., Oord, C. v. d., Bochkarev, A., Menon, S., Rinaldi, M., Hammerschmidt, T., Mrovec, M., Thompson, A., Csányi, G., Ortner, C. and Drautz, R. Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon. npj Comp. Mat. 7(1), 1-12 (2021)
- Drautz, R. Atomic cluster expansion for accurate and transferable interatomic potentials. PRB, 99(1), 014104 (2019)
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}
}