Accelerating crystal structure search through active learning with neural networks for rapid relaxations

Fuente: arXiv

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Bibliographic Details
Main Authors:	Hessmann, Stefaan S. P., Schütt, Kristof T., Gebauer, Niklas W. A., Gastegger, Michael, Oguchi, Tamio, Yamashita, Tomoki
Format:	Preprint
Published:	2024
Subjects:	Computational Physics J.2
Online Access:	Acceder al recurso
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Internet

https://arxiv.org/abs/2408.04073