GOAC

GOAC is a Python-based command line tool to perform optimization of Coulomb energies for ionic crystals with gigantic configurational spaces such as high entropy, multielement, defective and/or nonstoichiometric energy materials. GOAC's core consists of several strong (Fortran-based) heuristic optimizers that can benefit from a computationally efficient OpenMP parallelization. Moreover, GOAC can be used to wrap Atomistic Configuration problems to existing software such as Gurobi, which is commonly used in business economics. To the best of our knowledge at this time (2024), GOAC is the fastest software for optimizing atomistic configuration problems by Coulomb energies.