Rotigotine is a dopamine agonist for the treatment of Parkinson's disease and restless legs syndrome. The late appearing, more stable form II disrupted the clinical usage of its initial formulation of form I. A previous CSP study predicted another candidate structure in the P32 space group, referred to as form III in our discussion and in Figure (c), with stability between the experimentally known forms I and II. From our CSP calculations, all 3 forms are sampled and ranked well. Form II is correctly predicted to be about 2.0 kcal/mol (Figure (c)) lower in energy than form I according to the r 2 SCAN-D3 and the PBE0-MBD functionals, in agreement with the energy gap previously reported with PBE0-MBD (1.7 kcal/mol) and differential scanning calorimetry (DSC) measurements (1.8 kcal/mol). In addition to form III, we find another candidate crystal structure in the P212121 space group with stability comparable to form I. The additional P212121 crystal structure was also predicted in the prior study, although the relative energy by their computed method was slightly higher. Detailed structural and energetic comparison with the earlier CSP study is given in Figure & S9 of the SI.