CrySPY

CrySPY is a crystal structure prediction tool written in Python.

News

[2018 December 5] version 0.7.0 released. Evolutionary algorithm is now available
[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] Our paper on CrySPY has been published in Physical Review Materials, https://link.aps.org/doi/10.1103/PhysRevMaterials.2.013803

Reference

Bayesian optimization

T. Yamashita, N. Sato, H. Kino, T. Miyake, K. Tsuda, and T. Oguchi, Phys. Rev. Mater. 2, 013803 (2018).

LAQA

K.Terayama, T. Yamashita, T. Oguchi, and K. Tsuda, npj Comput. Mater. 4, 32 (2018).

Indices and tables