From this analysis we can say that despite multiple pyGlobOpt runs, the presence of singleton discoveries indicates that it is likely the PES has not been fully sampled or our grouping algorithm is too rigid and the singletons actually belong to other groups. It is possible that a single outlier structure, e.g. a structure that did not converge properly in the xTB LO but was erroneously included in the converged database, could skew the entire grouping algorithm and make the difference threshold too small. Improving the flexibility of the grouping algorithm to account for these outliers would be a reasonable next step for future work.