CrySPY: a crystal structure prediction tool accelerated by machine learning

Article

Creator

Tomoki Yamashita ; Shinichi Kanehira ; Nobuya Sato ; Hiori Kino ; Kei Terayama ; Hikaru Sawahata ; Takumi Sato ; Futoshi Utsuno ; Koji Tsuda ; Takashi Miyake ; Tamio Oguchi

Keyword

crystal structure prediction, Bayesian optimization, LAQA, first-principles calculations, evolutionary algorithm

Date published

2021-01-01

Updated at

2024-04-02 23:51:18 +0900