CrySPY
CrySPY (pronounced as crispy) is a crystal structure prediction tool written in Python.
Document: https://tomoki-yamashita.github.io/CrySPY_doc
Questions and comments: https://github.com/Tomoki-YAMASHITA/CrySPY/discussions
Latest version
version 1.3.0 (2024 May 31)
News
- [2024 May 31] CrySPY 1.3.0 released.
- [2024 May 10] CrySPY 1.2.5 released.
- bug fix for order_ef in out_results.py
- [2024 May 7] CrySPY 1.2.4 released.
- [2023 October 21] CrySPY 1.2.3 released.
- [2023 October 18] CrySPY 1.2.2 released.
- [2023 September 27] CrySPY 1.2.1 released.
- bug fix for ASE interface
- [2023 July 10] CrySPY 1.2.0 released. Version information/version 1.2.0
- [2023 June 14] CrySPY 1.1.1 released
- [2023 May 16] CrySPY 1.1.0 released
- [2023 March 16] CrySPY 1.0.0 released
System requirements
Python
(optional)
See CrySPY document in detail.
Structure optimizer
At least one optimizer is required.
Document (English/Japanese)
CrySPY document
CrySPY Utility
CrySPY Utility
Reference
CrySPY (software)
- T. Yamashita, S. Kanehira, N. Sato, H. Kino, H. Sawahata, T. Sato, F. Utsuno, K. Tsuda, T. Miyake, and T. Oguchi, Sci. Technol. Adv. Mater. Meth. 1, 87 (2021).
Bayesian optimization
-
T. Yamashita, N. Sato, H. Kino, T. Miyake, K. Tsuda, and T. Oguchi, Phys. Rev. Mater. 2, 013803 (2018).
-
N. Sato, T. Yamashita, T. Oguchi, K. Hukushima, and T. Miyake, Phys. Rev. Mater. 4, 033801 (2020).
Baysian optimization and evolutionary algorithm
- T. Yamashita, H. Kino, K. Tsuda, T. Miyake, and T. Oguchi, Sci. Technol. Adv. Mater. Meth. 2, 67 (2022).
LAQA
-
K.Terayama, T. Yamashita, T. Oguchi, and K. Tsuda, npj Comput. Mater. 4, 32 (2018).
-
T. Yamashita and H. Sekine, Sci. Technol. Adv. Mater. Meth. 2, 84 (2022).
License
CrySPY is distributed under the MIT License.
Copyright (c) 2018 CrySPY Development Team