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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...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Veröffentlicht in:Sci Rep
Hauptverfasser: Kruglov, Ivan, Sergeev, Oleg, Yanilkin, Alexey, Oganov, Artem R.
Format: Artigo
Sprache:Inglês
Veröffentlicht: Nature Publishing Group UK 2017
Schlagworte:
Online Zugang: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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