most citedA machine learning-based selective sampling procedure for identifying the low energy region in a potential energy surface: a case study on proton conduction in oxides

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cond-mat.mtrl-sci2015★ 63 cited

A machine learning-based selective sampling procedure for identifying the low energy region in a potential energy surface: a case study on proton conduction in oxides

Kazuaki Toyoura, Daisuke Hirano, Atsuto Seko +5

In this paper, we propose a selective sampling procedure to preferentially evaluate a potential energy surface (PES) in a part of the configuration space governing a physical prope…