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Self-consistent determination of long-range electrostatics in neural network potentials

Machine learning has the potential to revolutionize the field of molecular simulation through the development of efficient and accurate models of interatomic interactions. Neural networks can model interactions with the accuracy of quantum mechanics-based calculations, but with a fraction of the cos...

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Detalles Bibliográficos
Autores principales:	Gao, Ang, Remsing, Richard C.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8943018/ https://www.ncbi.nlm.nih.gov/pubmed/35322046 http://dx.doi.org/10.1038/s41467-022-29243-2

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