Fig. 4.

Coulomb matrix distances between initial crystal geometries and PBE + vdW relaxed geometries. Panel (a) shows the distribution of Coulomb matrix distances for all 62 k molecules and panel (b) shows the distribution of Coulomb matrix distances for the 284 cases that did not pass the consistency check. Two example molecules are shown in (a) for short and large distances between Coulomb matrices (the refcode_csd identifiers are CILWUP (1) and ODAHUW (2)). In (b), 2D structures of three example molecules that failed the consistency check are shown (DAZIND (3), YOMDUA (4) and FODBAC (5)).