Commentaries and discussion on seminal papers in molecular simulation.

On the Atomic Cluster Expansion: interatomic potentials and beyond

Commentary by

Christoph Ortner
Department of Mathematics, University of British Columbia, Canada


R. Drautz, “Atomic cluster expansion for accurate and transferable interatomic potentials”, Phys. Rev. B, 99:014104 (2019)

Statement of Significance

The Atomic Cluster Expansion (ACE) 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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Discussion Thread


Cite the commentary as:

Christoph Ortner, “On the Atomic Cluster Expansion: interatomic potentials and beyond”, KIM REVIEW, Volume 1, Article 01, 2023. DOI: 10.25950/c7f24234

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