In terms of GA performance, it is worth mentioning that elitism markedly increases the chance of finding the GM as reported in Figure that shows the cumulative success of reaching the GM at a given iteration. A 10% replacement of the current population with the best parent individuals substantially improves the GM search for all schemes but the cis-GPGG on the AMOEBA PES due to its rapid con- vergence (the energy decrease between the first and last generation is only 0.1/0.6 kcal/mol as shown in Fig. ) For the other cases, the GA might not always succeed in finding the GM but elitism allows to enhance the convergence rate by 30%. Since the minimum energy will fix the overall ranking of surrogate LM, and consequently the selection of candidates to be re-optimized, it is essential for the GA to reach the surrogate GM or at least low-lying structures within a few kcal/mol from it.