Automated discovery of a robust interatomic potential for aluminum

Machine learning, trained on quantum mechanics (QM) calculations, is a powerful tool for modeling potential energy surfaces. A critical factor is the quality and diversity of the training dataset. Here we present a highly automated approach to dataset construction and demonstrate the method by build...

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Detalles Bibliográficos
Autores principales: Smith, Justin S., Nebgen, Benjamin, Mathew, Nithin, Chen, Jie, Lubbers, Nicholas, Burakovsky, Leonid, Tretiak, Sergei, Nam, Hai Ah, Germann, Timothy, Fensin, Saryu, Barros, Kipton
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7902823/
https://www.ncbi.nlm.nih.gov/pubmed/33623036
http://dx.doi.org/10.1038/s41467-021-21376-0

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7902823/
https://www.ncbi.nlm.nih.gov/pubmed/33623036
http://dx.doi.org/10.1038/s41467-021-21376-0

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