Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. An assessment of the structural resolution of various fingerprints commonly used in machine learning
 
research article

An assessment of the structural resolution of various fingerprints commonly used in machine learning

Parsaeifard, Behnam
•
De, Deb Sankar
•
Christensen, Anders S.
Show more
March 1, 2021
Machine Learning-Science And Technology

Atomic environment fingerprints are widely used in computational materials science, from machine learning potentials to the quantification of similarities between atomic configurations. Many approaches to the construction of such fingerprints, also called structural descriptors, have been proposed. In this work, we compare the performance of fingerprints based on the overlap matrix, the smooth overlap of atomic positions, Behler-Parrinello atom-centered symmetry functions, modified Behler-Parrinello symmetry functions used in the ANI-1ccx potential and the Faber-Christensen-Huang-Lilienfeld fingerprint under various aspects. We study their ability to resolve differences in local environments and in particular examine whether there are certain atomic movements that leave the fingerprints exactly or nearly invariant. For this purpose, we introduce a sensitivity matrix whose eigenvalues quantify the effect of atomic displacement modes on the fingerprint. Further, we check whether these displacements correlate with the variation of localized physical quantities such as forces. Finally, we extend our examination to the correlation between molecular fingerprints obtained from the atomic fingerprints and global quantities of entire molecules.

  • Files
  • Details
  • Metrics
Type
research article
DOI
10.1088/2632-2153/abb212
Web of Science ID

WOS:000660500300023

Author(s)
Parsaeifard, Behnam
De, Deb Sankar
Christensen, Anders S.
Faber, Felix A.
Kocer, Emir
De, Sandip  
Behler, Joerg
von Lilienfeld, Anatole
Goedecker, Stefan
Date Issued

2021-03-01

Published in
Machine Learning-Science And Technology
Volume

2

Issue

1

Article Number

015018

Subjects

Computer Science, Artificial Intelligence

•

Computer Science, Interdisciplinary Applications

•

Multidisciplinary Sciences

•

Computer Science

•

Science & Technology - Other Topics

•

machine learning

•

symmetry functions

•

structural fingerprints

•

atomic descriptor

•

sensitivity matrix

•

overlap matrix fingerprint

•

soap

•

potential-energy surfaces

•

accuracy

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

Available on Infoscience
July 3, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/179694
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés