Bayesian active machine learning for Cluster expansion construction

The Cluster expansion (CE) is a powerful method for representing the energetics of alloys from a fit to first principles energies. However, many common fitting methods are computationally demanding and do not provide the guarantee that the system’s ground states are preserved. This paper demonstrate...

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Veröffentlicht in:	Computational materials science Jg. 231; S. 112571
Hauptverfasser:	Chen, Hantong, Samanta, Sayan, Zhu, Siya, Eckert, Hagen, Schroers, Jan, Curtarolo, Stefano, van de Walle, Axel
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Elsevier B.V 05.01.2024
Schlagworte:	Active learning Bayesian algorithm Cluster expansion Active learning Cluster expansion Bayesian algorithm
ISSN:	0927-0256, 1879-0801
Online-Zugang:	Volltext
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