CrySPY: a crystal structure prediction tool accelerated by machine learning

論文

著者

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

キーワード

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

刊行年月日

2021-01-01

更新時刻

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