ACEpotentials.jl: A Julia implementation of the atomic cluster expansion
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Oct 23, 2023
- Source ID
- 10.1063/5.0158783
Entities
People
- Andres Ross
- Cas van der Oord
- Cheuk Hin Ho
- Christoph Ortner
- Elena Gelžinytė
- Gábor Csányi
- James Kermode
- James P. Darby
- Matthias Sachs
- Noam Bernstein
- Teemu Järvinen
- William C. Witt
- William J. Baldwin
Organizations
- Air Force Research Laboratory Materials and Manufacturing Directorate
- Engineering and Physical Sciences Research Council
- European Commission
- Leverhulme Trust
- Natural Sciences and Engineering Research Council
- United States Naval Research Laboratory
- University of Birmingham
- University of British Columbia
- University of Cambridge
- University of Warwick