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Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions

Parsaeifard, Behnam and Goedecker, Stefan. (2022) Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions. Journal of Chemical Physics, 156 (3). 034302.

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Official URL: https://edoc.unibas.ch/92223/

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Abstract

Atomic fingerprints are commonly used for the characterization of local environments of atoms in machine learning and other contexts. In this work, we study the behavior of two widely used fingerprints, namely, the smooth overlap of atomic positions (SOAP) and the atom-centered symmetry functions (ACSFs), under finite changes of atomic positions and demonstrate the existence of manifolds of quasi-constant fingerprints. These manifolds are found numerically by following eigenvectors of the sensitivity matrix with quasi-zero eigenvalues. The existence of such manifolds in ACSF and SOAP causes a failure to machine learn four-body interactions, such as torsional energies that are part of standard force fields. No such manifolds can be found for the overlap matrix (OM) fingerprint due to its intrinsic many-body character.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
ISSN:0021-9606
e-ISSN:1089-7690
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
edoc DOI:
Last Modified:26 Oct 2023 15:40
Deposited On:02 Feb 2023 16:00

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