Bayesian ensemble approach to error estimation of interatomic potentials.
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.
Frederiksen
Søren L
SL
CAMP, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
Jacobsen
Karsten W
KW
Brown
Kevin S
KS
Sethna
James P
JP
D001499:Bayes Theorem; D001704:Biopolymers / Q000737:chemistry; D008956:Models, Chemical; D008982:Molybdenum / Q000737:chemistry; D009010:Monte Carlo Method
D001704:Biopolymers; D008982:Molybdenum