The obtained ab initio LM can describe very similar structures that are chemically indistinguishable. To group essentially identical structures, a minimum RMSD can be imposed and the number of distinct LM becomes of the same order for both AMOEBA and GAFF (Fig. and). This shows that it is not only important to sample as many low-lying minima as possible at the surrogate level, but also those that are farthest away and likely to relax into distinct DFT minima. An effective approach in this sense would be to select distant structures using clustering, 104 FPS 102 or RMSD analysis prior to re-optimization and avoid irrelevant relaxations due to small numerical differences.