of AMOEBA for cis and even slightly better for trans isomers. In spite of the few kcal/mol error in the predictive power of the surrogates, LM are generally very close to their DFT counterparts with small backbone(heavy-atom) RMSD around 0.3(0.5) Å on average. Some of them relax into identical minima on the DFT PES but the GA candidates still provide an extensive set of realistic low-lying minima: We note that all LM that were identified as closest to the DFT GM for AMOEBA (Fig. and) and GAFF (Fig. and) did indeed relax to the DFT GM. Therefore, the surrogate GA approach was overall successful in retrieving the target DFT GM structures that were assigned to experimental IR spectra.