Fig. 5. Matching robotic PXRD data with computationally predicted crystal structures. Energy-density distribution of low-energy crystal structure prediction (CSP) structures of (A) benzimidazole and (B) ROY. Each point corresponds to a distinct predicted crystal structure; points are colored by dissimilarity of their simulated powder X-ray diffraction patterns compared to the pattern collected from the robot workflow. For ROY, we show results using pattern 1 from Fig. 4. The CSP structures corresponding to the alpha polymorph of benzimidazole and the Y polymorph of ROY are indicated with diamonds; in both cases, these correspond to the lowest dissimilarity (greatest similarity) to the experimental data.