Fig. 3. Sketch-map representations of the pentacene crystal structure landscape's similarity matrix (projection parameters shown follow the scheme σmap-A_B-a_b). The atomic configurations are color-coded according to their relative lattice energy (bottom right), class following the heuristic classification (top right) and cluster index (gray structures do not belong to a cluster) found using HDBSCAN* on the similarity matrix (left). The structural pattern of each cluster is illustrated from a view down the short edge of pentacene.
