Fig. 3. (A) Comparison of generated conformations with the crystal conformations of representative molecules including macrocyclic and chiral ones; (B) the relationship between the crystal conformation coverage and the RMSD threshold within different numbers of the generated conformation of all molecules. The potential energy surface with (C) 3D and (D) 2D presentations of a randomly selected molecule scanned at DFT level. The yellow dot represents the crystal conformation and the orange dots represent the generated conformations.