Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C₆₀

We present a comprehensive methodology to enable the addition of van der Waals (vdW) corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation potential (GAP) [Bartók et al., Phys. Rev. Lett. 104, 136403 (2010)10.1103/PhysRevLett.104.136403] as a baseline, we accura...

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Bibliographic Details

Main Authors:	Heikki Muhli, Xi Chen, Albert P Bartók, Patricia Hernández-León, Gábor Csányi, Tapio Ala-Nissila, Miguel A Caro
Format:	Default Article
Published:	2021
Subjects:	Science & Technology Technology Physical Sciences Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Materials Science Physics
Online Access:	https://hdl.handle.net/2134/16764121.v1
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