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CrySPY: a crystal structure prediction tool accelerated by machine learning

Description/Abstract:

We have developed an open-source software called CrySPY, which is a crystal structure prediction tool written in Python 3, ...

Keyword:

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

Resource Type:

Article

Author:

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

Date Uploaded:

10/02/2023

Date Modified:

02/04/2024

CrySPY: a crystal structure prediction tool accelerated by machine learning

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