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Nevin Manimala Statistics

Model selection in atomistic simulation

J Chem Phys. 2023 Apr 7;158(13):134103. doi: 10.1063/5.0142248.

ABSTRACT

There are many atomistic simulation methods with very different costs, accuracies, transferabilities, and numbers of empirical parameters. I show how statistical model selection can compare these methods fairly, even when they are very different. These comparisons are also useful for developing new methods that balance cost and accuracy. As an example, I build a semiempirical model for hydrogen clusters.

PMID:37031147 | DOI:10.1063/5.0142248

By Nevin Manimala

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