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

WC Witt and C van der Oord and E Gelzinyte and T Järvinen and A Ross and JP Darby and CH Ho and WJ Baldwin and M Sachs and J Kermode and N Bernstein and G Csányi and C Ortner, JOURNAL OF CHEMICAL PHYSICS, 159, 164101 (2023).

DOI: 10.1063/5.0158783

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.(c) 2023 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (

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