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Towards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements

Existing neural network potentials are generally designed for narrow target materials. Here the authors develop a neural network potential which is able to handle any combination of 45 elements and show its applicability in multiple domains.

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Principais autores: So Takamoto, Chikashi Shinagawa, Daisuke Motoki, Kosuke Nakago, Wenwen Li, Iori Kurata, Taku Watanabe, Yoshihiro Yayama, Hiroki Iriguchi, Yusuke Asano, Tasuku Onodera, Takafumi Ishii, Takao Kudo, Hideki Ono, Ryohto Sawada, Ryuichiro Ishitani, Marc Ong, Taiki Yamaguchi, Toshiki Kataoka, Akihide Hayashi, Nontawat Charoenphakdee, Takeshi Ibuka
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Portfolio 2022-05-01
coleção:Nature Communications
Acesso em linha:https://doi.org/10.1038/s41467-022-30687-9
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