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physics.comp-ph2026
A fast summation method for the DFT-D3 dispersion correction
Victoria Valeeva, Cheuk Hin Ho, Mario Geiger +4
The DFT-D3 dispersion correction is routinely added to machine learning force fields (MLFFs) trained on dispersion-deficient functionals such as PBE. Its environment-dependent pair…
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…