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physics.comp-ph2020
A Bin and Hash Method for Analyzing Reference Data and Descriptors in Machine Learning Potentials
Martín Leandro Paleico, Jörg Behler
In recent years the development of machine learning (ML) potentials (MLP) has become a very active field of research. Numerous approaches have been proposed, which allow to perform…
physics.comp-ph2020★ 24 cited
An experimentally validated neural-network potential energy surface for H atoms on free-standing graphene in full dimensionality
Sebastian Wille, Hongyan Jiang, Oliver Bünermann +3
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a hig…