CrySpy

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).