The KMC class in kmcpy.kmc can be used to perform kMC simulations. Multiple (e.g., 50) kMC runs should be done to eliminate the dependency of the results on the starting configurations. Initial structures of kMC runs are taken either from the thermodynamic ground state(s) (e.g., from CMC or GCMC simulations), or from a structure enumerator (see Fig. ). Auxiliary tools are provided in kmcpy.tools.gather_mc_data to extract occupation vectors from a structure in the crystallographic information file (CIF) format.