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A general-purpose machine-learning force field for bulk and nanostructured phosphorus

Elemental phosphorus is attracting growing interest across fundamental and applied fields of research. However, atomistic simulations of phosphorus have remained an outstanding challenge. Here, we show that a universally applicable force field for phosphorus can be created by machine learning (ML) f...

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Detalles Bibliográficos
Publicado en:Nat Commun
Main Authors: Deringer, Volker L., Caro, Miguel A., Csányi, Gábor
Formato: Artigo
Idioma:Inglês
Publicado: Nature Publishing Group UK 2020
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC7596484/
https://ncbi.nlm.nih.gov/pubmed/33122630
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-020-19168-z
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