MM-1 a ML The results for 7 and 8 were removed from the calculation of the MUE, RMSD, and STDEV through the Dixon's Q test predicting the errors as outliers. The logPtol/w was computed using PBE/cc-pVTZ on the clusters and structures generated using these methods. The dataset used to train the Gaussian Mixture Model consists of 2000 structures for 3, 4, 7, 9, 10, 13, 15, and 16 and 4000 structures for 1, 2, 5, 6, 8, 11, 12, and 14 to mitigate the effect of sampling bias in both dataset size and structure selection.