Energy evaluation was conducted as an additional assessment criterion. Single point calculations were performed at the B3LYP+D3/6-31G* level of theory using the Jaguar software from the Schrödinger suite . Energy values are normalized relative to the lowest energy conformer per molecule. This analysis encompassed all conformers generated for the 7 molecules across all algorithms, modes, and replicas, totaling 180,298 single point energy calculations. A small fraction of conformations failed to converge. Figure and Table summarize the results, including the distribution of energy and the number of non-converged structures for each method.