The R 2 and MAE for polymorphs of the PAH101 dataset, which are represented as the non-blue colors in Figure , are as follows: 0.724 and 0.42, 0.466 and 0.644, 0.587 and 0.382, and 0.142 and 0.579, for Figure , respectively. The MAE for Figures actually decrease when only looking at performance on the polymorphs, which resembles the behavior seen in Figure . On the other hand, the MAE increases for Figure . Figure has the highest R 2 value of 0.724 for just the polymorphs while Figure has the lowest MAE value of 0.382 eV for just the polymorphs. As expected, those models that incorporate angle featurization perform better than those that do not. Despite the fact that KIDJUD03 (green) and BIPHEN (yellow) are both in the OCELOT database, the models trained on the OMDB perform better on the polymorphs of these structures in comparison to those trained on the OCELOT database. On the other hand, the models trained on the OCELOT database do better for the polymorphs of GUQZUP (blue violet) and CORONE (orange) in comparison to those trained on the OMDB.