IUCr journals

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

Acta Cryst. (2009). B65, 107–125 (doi.org/10.1107/S0108768109004066)

[Blind test target structures and predictions] Overlays of the unit-cell contents of the observed crystal structures of the four blind test targets with one of the successful predictions for each. RMSD16 and spowder are measures of the deviation between observed and predicted crystal structures.
Computational methods that have been developed for organic molecular crystal structure prediction have been tested in a fourth blind test, where 14 research groups attempted to predict the crystal structures of four targets, given only their chemical diagrams. The results demonstrate significant progress since previous blind tests; each crystal structure was correctly predicted by more than one participant and one group was successful for all four structures. Within the restrictions of the blind test, crystal structures of small rigid molecules seem to be predictable.

G. M. Day et al.