249 citations · 260 across the 10 of their papers we have counts for
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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-ph2024★ 2 cited
Surrogate models for vibrational entropy based on a spatial decomposition
Tina Torabi, Yangshuai Wang, Christoph Ortner
The temperature-dependent behavior of defect densities within a crystalline structure is intricately linked to the phenomenon of vibrational entropy. Traditional methods for evalua…