Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials

Fuente: arXiv

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Bibliographic Details
Main Authors:	Krondorfer, Johannes K., Binder, Christian W., Hauser, Andreas W.
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics Materials Science Computational Physics
Online Access:	Acceder al recurso
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Internet

https://arxiv.org/abs/2501.16475