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Title: Extending the accuracy of the SNAP interatomic potential form

Abstract

The Spectral Neighbor Analysis Potential (SNAP) is a classical interatomic potential that expresses the energy of each atom as a linear function of selected bispectrum components of the neighbor atoms. An extension of the SNAP form is proposed that includes quadratic terms in the bispectrum components. The extension is shown to provide a large increase in accuracy relative to the linear form, while incurring only a modest increase in computational cost. The mathematical structure of the quadratic SNAP form is similar to the embedded atom method (EAM), with the SNAP bispectrum components serving as counterparts to the two-body density functions in EAM. It is also argued that the quadratic SNAP form is a special case of an artificial neural network (ANN). The effectiveness of the new form is demonstrated using an extensive set of training data for tantalum structures. Similarly to ANN potentials, the quadratic SNAP form requires substantially more training data in order to prevent overfitting, as measured by cross-validation analysis.

Authors:
 [1]; ORCiD logo [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1429723
Alternate Identifier(s):
OSTI ID: 1430387
Report Number(s):
SAND-2017-13691J
Journal ID: ISSN 0021-9606; 659612; TRN: US1802482
Grant/Contract Number:  
AC04-94AL85000; 17-SC-20-SC; NA0003525
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Wood, Mitchell A., and Thompson, Aidan P. Extending the accuracy of the SNAP interatomic potential form. United States: N. p., 2018. Web. doi:10.1063/1.5017641.
Wood, Mitchell A., & Thompson, Aidan P. Extending the accuracy of the SNAP interatomic potential form. United States. doi:10.1063/1.5017641.
Wood, Mitchell A., and Thompson, Aidan P. Wed . "Extending the accuracy of the SNAP interatomic potential form". United States. doi:10.1063/1.5017641.
@article{osti_1429723,
title = {Extending the accuracy of the SNAP interatomic potential form},
author = {Wood, Mitchell A. and Thompson, Aidan P.},
abstractNote = {The Spectral Neighbor Analysis Potential (SNAP) is a classical interatomic potential that expresses the energy of each atom as a linear function of selected bispectrum components of the neighbor atoms. An extension of the SNAP form is proposed that includes quadratic terms in the bispectrum components. The extension is shown to provide a large increase in accuracy relative to the linear form, while incurring only a modest increase in computational cost. The mathematical structure of the quadratic SNAP form is similar to the embedded atom method (EAM), with the SNAP bispectrum components serving as counterparts to the two-body density functions in EAM. It is also argued that the quadratic SNAP form is a special case of an artificial neural network (ANN). The effectiveness of the new form is demonstrated using an extensive set of training data for tantalum structures. Similarly to ANN potentials, the quadratic SNAP form requires substantially more training data in order to prevent overfitting, as measured by cross-validation analysis.},
doi = {10.1063/1.5017641},
journal = {Journal of Chemical Physics},
number = 24,
volume = 148,
place = {United States},
year = {Wed Mar 28 00:00:00 EDT 2018},
month = {Wed Mar 28 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
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Works referenced in this record:

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
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