The difference in ranking of the molecules between the single-crystal structure measures (µ max and µ GM ) and the landscape-averaged approach ( µ ) provides an interesting dilemma: structure prediction is more certain for 4 because there is only one low-energy predicted crystal structure, so we would be more confident in obtaining this structure with its high predicted µ e . Molecule 5, on the other hand, has a greater potential because of higher µ e in some of its predicted structures. However, a risk in targeting 5 for synthesis is the crowded energy landscape that also includes low-mobility structures and the possibility that one of these less promising crystal structures is adopted instead of the predicted global minimum or the structure with µ max . The choice of which to target synthetically, or whether to synthesize both candidates, depends on the associated synthetic difficulty, which we do not attempt to judge in the present work.