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CrySPY is a crystal structure prediction tool written in Python.

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CrySPY (pronounced as crispy) is a crystal structure prediction tool written in Python.
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Latest version

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

System requirements



  • COMBO (required if algo is BO)
  • mpi4py

See CrySPY document in detail.

Structure optimizer

At least one optimizer is required.



  • 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.

Document (English/Japanese)

CrySPY document

CrySPY Utility

CrySPY Utility


CrySPY (software)

Bayesian optimization

Baysian optimization and evolutionary algorithm



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

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csp-cryspy-1.2.3.tar.gz (78.9 kB view hashes)

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csp_cryspy-1.2.3-py3-none-any.whl (108.9 kB view hashes)

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