Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session Q15: Physical Symmetry-Aware Machine Learning of Interatomic Interactions and Properties of Materials
3:00 PM–6:00 PM,
Wednesday, March 16, 2022
Room: McCormick Place W-183C
Sponsoring Units: GDS DCOMP
Chair: Boris Kozinsky, Harvard University Gabor Csanyi
Abstract: Q15.00001 : Atomic cluster expansion as a platform for constructing atomic scale models
3:00 PM–3:36 PM
(University of Bochum)
(University of Bochum)
The atomic cluster expansion (ACE) [1-3] takes a different route. Based on the broad assumption of locality, it establishes a complete and orthonormal basis for the space of local atomic configurations. The ACE basis functions immediately comply with the basic symmetry requirements of atomic scale physics, they are invariant under translation, rotation, inversion and permutation of atoms. This enables the systematic expansion and convergence of atomic scale properties in analogy to quantum mechanics, where one is used to converging basis functions for the accurate representation of energies and forces. And the completeness enables ACE to represent common machine learning descriptors and potentials.
It is straightforward to include other properties than atomic energies in ACE, for example magnetic moments or charge transfer. By lifting the constraint of rotational invariance, vectorial or tensorial properties can be represented with a rotationally equivariant ACE. Furthermore, extensions to self-consistent models and non-local or semi-local interactions are possible and provide links to message passing networks. Finally, ACE is not limited to atoms but when applied to electrons recovers many-electron wavefunction representations.
 R. Drautz, Phys. Rev. B99, 014104 (2019).
 G. Dusson, M. Bachmayr, G. Csanyi, R. Drautz, S. Etter, C. van der Oord, and C. Ortner, (2020), arXiv:1911.03550v3.
 R. Drautz, Phys. Rev. B102, 024104 (2020).
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