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CrySPY

CrySPY is a crystal structure prediction tool written in Python.
You can automatically do the following things with CrySPY.
  • Structure generation

  • Submitting jobs for structure optimization

  • Collecting data for structure optimization

  • Selecting candidates using machine learning

You can also use CrySPY partly for the purpose of only struture generation and descriptor calculation for crystal structures.

News

  • [2020 February 16] version 0.8.0 released

    • Migrate to Python 3

    • CrySPY logo created

    • Change several variable names and data formats

    • Change style of output for energy: eV/cell –> eV/atom

    • No. of working directories corresponds to structure ID

    • New features

      • recalculation

      • manual select in BO

  • [2018 December 5] version 0.7.0 released

    • New features

      • Evolutionary algorithm

  • [2018 August 20] version 0.6.4 released

  • [2018 July 2] version 0.6.3 released

  • [2018 June 26] Version 0.6.2 released

  • [2018 March 1] Version 0.6.1 released

  • [2018 January 9]

Reference

Bayesian optimization

LAQA

Indices