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...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Jg. 124; H. 4; S. 731
Hauptverfasser:	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
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States 30.01.2020
ISSN:	1520-5215, 1520-5215
Online-Zugang:	Weitere Angaben
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!