Information

Official site

https://tomoki-yamashita.github.io/CrySPY/

License

MIT License

Core Developers

Tomoki Yamashita (National Institute for Materials Science)

Nobuya Sato (National Institute of Advanced Industrial Science and Technology)

Hiori Kino (National Institute for Materials Science)

Takashi Miyake (National Institute of Advanced Industrial Science and Technology)

Koji Tsuda (Graduate School of Frontier Sciences, The University of Tokyo)

Tamio Oguchi (Institute of Scientific and Industrial Research, Osaka University)

Target substance/model

inorganic compounds

Physical quantities that can be computed

formation energy

Methodology

random search, Bayesian optimization, LAQA

Parallelization

Not supported

Related App
Document
  1. Yamashita, N. Sato, H. Kino, T. Miyake, K. Tsuda, and T. Oguchi, Phys. Rev. Materials 2, 013803 (2017).
Other

System requirements

find_wy

Python 2.7

COMBO

numpy

pandas

pymatgen

 

Interfaces

VASP

Quantum ESPRESSO

soiap

LAMMPS