CrySPY

公開度：3 ★★★
ドキュメント充実度：2 ★★☆

CrySPY is a crystal structure prediction tool by utilizing first-principles calculations and a classical MD program. Only by inputting chemical composition, crystal structures can be automatically generated and searched. In ver. 0.6.1, random search, Bayesian optimization, and LAQA are available as searching algorithms. CrySPY is interfaced with VASP, Quantum ESPRESSO, and LAMMPS.

基本情報
Last Update:2024/07/18

公式サイト

https://tomoki-yamashita.github.io/CrySPY_doc/

ライセンス

MIT License

利用環境	System requirements find_wy Python 2.7 COMBO numpy pandas pymatgen Interfaces VASP Quantum ESPRESSO soiap LAMMPS
開発者	Tomoki Yamashita (National Institute for Materials Science) Nobuya Sato (National Institute of Advanced Industrial Science and Technology) Hiori Kino (National Institute for Materials Science) Takashi Miyake (National Institute of Advanced Industrial Science and Technology) Koji Tsuda (Graduate School of Frontier Sciences, The University of Tokyo) Tamio Oguchi (Institute of Scientific and Industrial Research, Osaka University)
対象となる物質・モデル	inorganic compounds
求められる物理量	formation energy
手法	random search, Bayesian optimization, LAQA
並列化対応	Not supported
関連キーワード	Bayesian Optimization
文献	Yamashita, N. Sato, H. Kino, T. Miyake, K. Tsuda, and T. Oguchi, Phys. Rev. Materials 2, 013803 (2017).
その他	2024 HPCI Software Award【Development Category】Encouragement Award https://www.hpci-c.jp/hrdevelop/award.html (in Japanese) Related sites MatDaCs: https://mat-dacs.dxmt.mext.go.jp/en/list/336

基本情報 Last Update:2024/07/18

公式サイト

ライセンス

System requirements

Interfaces

基本情報
Last Update:2024/07/18