most citedBayesian, frequentist, and information geometric approaches to parametric uncertainty quantification of classical empirical interatomic potentials

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cond-mat.mtrl-sci2021★ 24 cited

Bayesian, frequentist, and information geometric approaches to parametric uncertainty quantification of classical empirical interatomic potentials

Yonatan Kurniawan, Cody L. Petrie, Kinamo J. Williams +5

In this paper, we consider the problem of quantifying parametric uncertainty in classical empirical interatomic potentials (IPs) using both Bayesian (Markov Chain Monte Carlo) and…