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On the Atomic Cluster Expansion: interatomic potentials and beyond
Published 12 Aug 2023 in physics.comp-ph, cond-mat.mtrl-sci, and physics.chem-ph | (2308.06462v1)
Abstract: The Atomic Cluster Expansion (ACE) [R. Drautz, Phys. Rev. B, 99:014104 (2019)] provides a systematically improvable, universal descriptor for the environment of an atom that is invariant to permutation, translation and rotation. ACE is being used extensively in newly emerging interatomic potentials based on machine learning. This commentary discusses the ACE framework and its potential impact.
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