For the 33 molecules with one target crystalline form, Figure (a) shows the final rankings of the predicted crystal structures that best match the known experimental structures using the r 2 SCAN-D3 functional. In all cases, a predicted structure with RMSDN (RMSD of a spherical cluster of N molecules following the CSD standard) better than 0.50 Å for a cluster of at least 25 molecules was sampled and ranked among the top 10 of the predicted structures. For 26 out of the 33 molecules, the best match candidate structures was ranked among the top 2.