CrySpy is an open-source software for searching stable crystal structures. By only giving the composition of the crystal, CrySpy performs the structure optimization. External software packages of first-principles calculations and molecular dynamics are used to evaluate the total energy of the given crystal structure. CrySpy supports several search algorithms, such as the random search, the evolutionary algorithm, the Bayesian optimization, and the Look Ahead based on Quadratic Approximation (LAQA).


Official site
Openness ★★★

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)


Python 3.8.x, 3.9.x (3.7.x may work), COMBO, PyXtal >= 0.2.2


External Link