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

Witt, William C. and van der Oord, Cas and Gelžinytė, Elena and Järvinen, Teemu and Ross, Andres and Darby, James P. and Ho, Cheuk Hin and Baldwin, William J. and Sachs, Matthias and Kermode, James and Bernstein, Noam and Csányi, Gábor and Ortner, Christoph (2023) ACEpotentials.jl : A Julia implementation of the atomic cluster expansion. The Journal of Chemical Physics, 159 (16): 164101.

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.