Fig. 1
From: Computational polymorph screening reveals late-appearing and poorly-soluble form of rotigotine
Crystal structure prediction of rotigotine. a Three-step crystal structure prediction. b Energy-density diagram for the top 25 computer-generated polymorphs based on PBE + NP energetics of rotigotine normalized per molecule. c Unit cells of the two known forms I, II, and the predicted form III of rotigotine. In the top panel, the σ is the standard deviation of energies at the corresponding step, and Δ is the energy window that the user typically specifies. The standard value of 4.2 kJ mol−1 (1 kcal mol−1) was used for rotigotine
