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ACEpotentials.jl: A Julia implementation of the atomic cluster expansion.

Accepted version
Peer-reviewed

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Article

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Abstract

We introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion [R. Drautz, Phys. Rev. B 99, 014104 (2019)]. As the latter provides a complete description of atomic environments, including invariance to overall translation and rotation as well as permutation of like atoms, the resulting potentials are systematically improvable and data efficient. Furthermore, the descriptor's expressiveness enables use of a linear model, facilitating rapid evaluation and straightforward application of Bayesian techniques for active learning. We summarize the capabilities of ACEpotentials.jl and demonstrate its strengths (simplicity, interpretability, robustness, performance) on a selection of prototypical atomistic modelling workflows.

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Keywords

5102 Atomic, Molecular and Optical Physics, 51 Physical Sciences

Journal Title

J Chem Phys

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Journal ISSN

0021-9606
1089-7690

Volume Title

Publisher

AIP Publishing
Sponsorship
EPSRC (EP/V062654/1)
Engineering and Physical Sciences Research Council (EP/S024220/1)
European Commission Horizon 2020 (H2020) Research Infrastructures (RI) (951786)
EPSRC (EP/T022159/1)
United States Air Force (FA86552117010)