To determine the optimal number of parallel runs, we conducted 100 parallel ABCluster runs on the (SA) 10 (AM) 10 system using ionic monomers and the above-chosen parameters. All 1000 local minima for each run were optimized and vibrational frequencies were calculated at the GFN1-xTB level of theory. B97-3c single-point energies were carried out on top of each cluster configuration. As a comparison, we also utilized CREST to search for cluster configurations. Figure presents the distributions of the binding energies and binding free energies, as well as the correlation between the GFN1-xTB and B97-3c binding energies for both sampling methods. Both ABCluster and CREST yield a Gaussian-like distribution of the (free) energies. The distributions are unaffected by whether we evaluate the GFN1-xTB binding energies or the binding free energies (Figure , top panel). We find that CREST leads to lower (free) energy configurations compared to ABCluster. This is not surprising, as the CREST calculations are sampled directly at the GFN1-xTB level, whereas ABCluster is sampled at the force field level first and then optimized with GFN1-xTB.