Commentaries and discussion on seminal papers in molecular simulation.

On the Atomic Cluster Expansion: interatomic potentials and beyond

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

Commentary on

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

Read the Commentary (PDF)

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.

How to cite

Cite the commentary as:

C. Ortner, "On the Atomic Cluster Expansion: interatomic potentials and beyond", PRB, 99:014104 (2019),
KIM REVIEW, Volume 1, Article 01, 2023. DOI: 10.25950/c7f24234

Discussion Thread