CrySPY

CrySPY is a crystal structure prediction tool written in Python.

Latest version

version 0.6.1 (2018 March 1)

Important changes

• version 0.6.0
  • LAQA is now available
  • Changed the data format of init_struc_data and opt_struc_data from int to dict

System requirements

Python

• Python 2.7.x
• COMBO
• numpy
• pandas
• pymatgen

Structure optimizer

• VASP or Quantum ESPRESSO or soiap

Others

• find_wy

Document

CrySPY document

Reference

T. Yamashita, N. Sato, H. Kino, T. Miyake, K. Tsuda, and T. Oguchi, Phys. Rev. Materials 2, 013803 (2017).
https://link.aps.org/doi/10.1103/PhysRevMaterials.2.013803

License

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