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Title: Crystal structure representations for machine learning models of formation energies

Authors:
 [1];  [2];  [3]; ORCiD logo [2]
  1. Department of Chemistry, Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, University of Basel Switzerland
  2. Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping Sweden
  3. Department of Chemistry, Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, University of Basel Switzerland, Argonne Leadership Computing Facility, Argonne National Laboratory, 9700 S. Cass Avenue Lemont Illinois 60439
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1401138
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Name: International Journal of Quantum Chemistry Journal Volume: 115 Journal Issue: 16; Journal ID: ISSN 0020-7608
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Faber, Felix, Lindmaa, Alexander, von Lilienfeld, O. Anatole, and Armiento, Rickard. Crystal structure representations for machine learning models of formation energies. United States: N. p., 2015. Web. doi:10.1002/qua.24917.
Faber, Felix, Lindmaa, Alexander, von Lilienfeld, O. Anatole, & Armiento, Rickard. Crystal structure representations for machine learning models of formation energies. United States. doi:10.1002/qua.24917.
Faber, Felix, Lindmaa, Alexander, von Lilienfeld, O. Anatole, and Armiento, Rickard. Mon . "Crystal structure representations for machine learning models of formation energies". United States. doi:10.1002/qua.24917.
@article{osti_1401138,
title = {Crystal structure representations for machine learning models of formation energies},
author = {Faber, Felix and Lindmaa, Alexander and von Lilienfeld, O. Anatole and Armiento, Rickard},
abstractNote = {},
doi = {10.1002/qua.24917},
journal = {International Journal of Quantum Chemistry},
number = 16,
volume = 115,
place = {United States},
year = {Mon Apr 20 00:00:00 EDT 2015},
month = {Mon Apr 20 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1002/qua.24917

Citation Metrics:
Cited by: 35 works
Citation information provided by
Web of Science

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965