CrySPY is a crystal structure prediction tool written in Python.
CrySPY (pronounced as crispy) is a crystal structure prediction tool written in Python.
Questions and comments: https://github.com/Tomoki-YAMASHITA/CrySPY/discussions
version 1.2.3 (2023 October 21)
- [2023 October 21] CrySPY 1.2.3 released.
- bug fix for MPI
- [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
- bug fix
- [2023 May 16] CrySPY 1.1.0 released
- [2023 March 16] CrySPY 1.0.0 released
- Python >= 3.8
- PyXtal >= 0.5.3
- COMBO (required if algo is BO)
See CrySPY document in detail.
At least one optimizer is required.
- VASP (tested with version 5.4.4)
- QUANTUM ESPRESSO (tested with version 6.x, version 5.x does not work)
- soiap (tested with version 0.2.2)
- cal-fingerprint: (required if algo is BO)
- find_wy: find_wy can randomly select a combination of Wyckoff positions for a given chemical composition and space group.
- 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).
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).
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).
CrySPY is distributed under the MIT License.
Copyright (c) 2018 CrySPY Development Team
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