Metadynamics sampling in atomic environment space for collecting training data for machine learning potentials

Abstract The universal mathematical form of machine-learning potentials (MLPs) shifts the core of development of interatomic potentials to collecting proper training data. Ideally, the training set should encompass diverse local atomic environments but conventional approaches are prone to sampling s...

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Bibliographic Details
Main Authors: Dongsun Yoo, Jisu Jung, Wonseok Jeong, Seungwu Han
Format: article
Language:EN
Published: Nature Portfolio 2021
Subjects:
Online Access:https://doaj.org/article/4d6bf771dd664f17a0d20898685ce07d
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