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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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Publicat a:Sci Rep
Autors principals: Kruglov, Ivan, Sergeev, Oleg, Yanilkin, Alexey, Oganov, Artem R.
Format: Artigo
Idioma:Inglês
Publicat: Nature Publishing Group UK 2017
Matèries:
Accés en línia: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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