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physics.comp-ph2024★ 2 cited
Self-consistent Coulomb interactions for machine learning interatomic potentials
Jack Thomas, William J. Baldwin, Gábor Csányi +1
A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local a…
physics.comp-ph2023
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
William C. Witt, Cas van der Oord, Elena Gelžinytė +10
We introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (D…