The root-mean-squared deviations (RMSD) between the calculated geometry and the reference geometry were utilized to evaluate the performance for obtaining the cluster structures. The RMSD was calculated using the ArbAlign program, which is a package for the most similar alignment of atomic coordinates between two molecular structures. The RMSD is calculated for each of the molecules in the benchmark set and shown as an average. For evaluating the performance of energy calculation, we use mean absolute error (MAE) between all (n) molecules calculated at the reference (noted as "Ref.") and at the calculation specific (noted as "Calc.") methods: