The t-SNE plots also provide us with an insight into how well the model is able to separate polymorphs. The colored dots in Figure correspond to the colors from Figure . The packing motifs of the red structures are shown in Figure and the packing motifs of the yellow (BIPHEN) and pink (BENZEN) structures are shown in Figure . As seen previously, the polymorphs of the structures shown in red, QQQCIG, adopt fairly distinct packing motifs from each other. The bandgaps of these polymorphs range from 1 to 2 eV. Since the structures appear to be grouped in the embedding space by bandgap value, we should see some distinct separation between the four polymorphs. We see that there actually is separation between at least two of the polymorphs regardless of graph representation in Figure . Figure and Figure show that fine-tuning makes the distinction between polymorphs worse; the other plots in this figure show some distinction between three of the four polymorphs whereas these two plots show two sets on top of each other. This is in accordance with the behavior seen in Figure . We see similar results for BENZEN, shown in pink in Figure . Here, angle featurization did seem to help distinguish two of the three polymorphs in the embedding space, especially for the OMDB-trained model. This matches the behavior we would expect from Figure and Figure , where the OMDB-trained model performed the best for this structure. Most of the models without angle featurization had all three polymorphs overlapping. The best separation is obtained for the two polymorphs of BIPHEN, shown in yellow. Interestingly, these two polymorphs have extremely similar packing motifs, as shown in Figure . As seen in Figure , these two polymorphs also have almost degenerate bandgaps. Here we see an illustration of the promise that good graph representation holds for polymorphic materials, i.e. the ability to separate similar packing and ranking materials into distinct aspects of the embedding space. However, as we have seen with the fluctuating performance of these models with other sets of polymorphs, there still seems room for improvement in describing these materials with graphs. 3 Methods