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Energy-free machine learning force field for aluminum

We used the machine learning technique of Li et al. (PRL 114, 2015) for molecular dynamics simulations. Atomic configurations were described by feature matrix based on internal vectors, and linear regression was used as a learning technique. We implemented this approach in the LAMMPS code. The metho...

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Detalhes bibliográficos
Publicado no:Sci Rep
Main Authors: Kruglov, Ivan, Sergeev, Oleg, Yanilkin, Alexey, Oganov, Artem R.
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5561031/
https://ncbi.nlm.nih.gov/pubmed/28819297
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-017-08455-3
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