Performance and Cost Assessment of Machine Learning Interatomic Potentials

Machine learning of the quantitative relationship between local environment descriptors and the potential energy surface of a system of atoms has emerged as a new frontier in the development of interatomic potentials (IAPs). Here, we present a comprehensive evaluation of machine learning IAPs (ML-IA...

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Vydané v:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Ročník 124; číslo 4; s. 731
Hlavní autori:	Zuo, Yunxing, Chen, Chi, Li, Xiangguo, Deng, Zhi, Chen, Yiming, Behler, Jörg, Csányi, Gábor, Shapeev, Alexander V, Thompson, Aidan P, Wood, Mitchell A, Ong, Shyue Ping
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 30.01.2020
ISSN:	1520-5215, 1520-5215
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