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Royal Society of Chemistry, Chemical Science, 43(12), p. 14396-14413, 2021

DOI: 10.1039/d1sc03564a

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Choosing the right molecular machine learning potential

Journal article published in 2021 by Max Pinheiro ORCID, Fuchun Ge ORCID, Nicolas Ferré ORCID, Pavlo O. Dral ORCID, Mario Barbatti ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

This article provides a lifeline for those lost in the sea of the molecular machine learning potentials by providing a balanced overview and evaluation of popular potentials.