Bayesian ensemble approach to error estimation of interatomic potentials

Søren Lund Frederiksen, Karsten Wedel Jacobsen, K.S. Brown, J.P. Sethna

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Abstract

Using a Bayesian approach a general method is developed to assess error bars on predictions made by models fitted to data. The error bars are estimated from fluctuations in ensembles of models sampling the model-parameter space with a probability density set by the minimum cost. The method is applied to the development of interatomic potentials for molybdenum using various potential forms and databases based on atomic forces. The calculated error bars on elastic constants, gamma-surface energies, structural energies, and dislocation properties are shown to provide realistic estimates of the actual errors for the potentials.
Original languageEnglish
JournalPhysical Review Letters
Volume93
Issue number16
Pages (from-to)165501
ISSN0031-9007
DOIs
Publication statusPublished - 2004

Bibliographical note

Copyright (2004) American Physical Society.

Keywords

  • METALS

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