In summary, the workflow for typical structure production, optimization, and storage using asynchronous parallelization by pyGlobOpt is shown in Figure . First, the database is initialized, and SC bees generate trial structures. The push-apart calculator performs a coarse optimization to prevent steric clashes (see Eq 5). After that, local optimization is done using ASE or external calculator. Then the produced structures and their energetics are added to the database. Once the required number of trial structures is created, the ABC algorithm selects an OL, EM, or SC bee based on selection probability to generate additional structures until the total population size is reached. Finally, the structures are ordered by energy, with the global minimum assumed to be the structure with the lowest energy.