where 𝐸 𝑖 , 𝐸 𝑚𝑎𝑥 and 𝐸 𝑚𝑖𝑛 are the energies of the i th least stable and most stable structures in the population, respectively. The genetic operatorscrossover, mutation, and elitismwere then applied to compose the next-generation population. Crossover merged two structures, maintaining the shared support parts and randomly inheriting the dissimilar parts from both parents. After that, adsorbates were placed at the original sites, if available, or at newly selected sites of the resulting structure. Mutation was implemented separately for the skeleton and adsorbates by randomly relocating up to 30% of MgCl2 units and up to 20% of adsorbates. The last genetic operator, elitism, carried over the specified number of lowest energy structures.