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CrySPY is a crystal structure prediction tool written in Python.

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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 1.4.0 (2025 June 17)

News

  • [2025 June 17] CrySPY 1.4.0 released.
    • Support variable-composition evolutionary algorithm
    • Support interactive mode with Jupyter
    • There are important changes. See Version information
  • [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.
    • bug fix
  • [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

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)

Bayesian optimization

Baysian optimization and evolutionary algorithm

LAQA

License

CrySPY is distributed under the MIT License.
Copyright (c) 2018 CrySPY Development Team

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