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Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon

Published version
Peer-reviewed

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Authors

Lysogorskiy, Yury 
Oord, Cas van der 
Bochkarev, Anton 
Rinaldi, Matteo 

Abstract

Abstract: The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code PACE that is suitable for use in large-scale atomistic simulations. We briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their evaluation. We demonstrate that the atomic cluster expansion as implemented in PACE shifts a previously established Pareto front for machine learning interatomic potentials toward faster and more accurate calculations. Moreover, general purpose parameterizations are presented for copper and silicon and evaluated in detail. We show that the Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations.

Description

Keywords

Article, /639/301/1034/1035, /639/301/1034/1037, article

Journal Title

npj Computational Materials

Conference Name

Journal ISSN

2057-3960

Volume Title

7

Publisher

Nature Publishing Group UK
Sponsorship
Deutsche Forschungsgemeinschaft (German Research Foundation) (405621217)