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Strategic sampling with stochastic surface walking for machine learning force fields in iron's bcc–hcp phase transitions

This study developed a machine learning-based force field for simulating the bcc–hcp phase transitions of iron. By employing traditional molecular dynamics sampling methods and stochastic surface walking sampling methods, combined with Bayesian inference, we construct an efficient machine learning p...

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Detalles Bibliográficos
Autores principales: Wang, Fang, Yang, Zhi, Li, Fenglian, Shao, Jian-Li, Xu, Li-Chun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10614040/
https://www.ncbi.nlm.nih.gov/pubmed/37908655
http://dx.doi.org/10.1039/d3ra04676a