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Crystal structure prediction of small organic molecules: A second blind test

: Motherwell, W.D.S.; Ammon, H.L.; Dunitz, J.D.; Dzyabchenko, A.; Erk, P.; Gavezzotti, A.; Hofmann, D.W.M.; Leusen, F.J.J.; Lommerse, J.P.M.; Mooij, W.T.M.; Price, S.L.; Scheraga, H.; Schweizer, B.; Schmidt, M.U.; Eijck, B.P. van; Verwer, P.; Williams, D.E.


Acta Crystallographica. Section B, Structural science Structural crystallography and crystal chemistry 58 (2002), No.4, pp.647-661
ISSN: 0567-7408
ISSN: 0108-7681
Journal Article
Fraunhofer SCAI ()

The first collaborative workshop on crystal structure prediction (CSP1999) has been followed by a second workshop (CSP2001) held at the Cambridge Crystallographic Data Centre. The 17 participants were given only the chemical diagram for three organic molecules and were invited to test their prediction programs within a range of named common space groups. Several different computer programs were used, using the methodology wherein a molecular model is used to construct theoretical crystal structures in given space groups, and prediction is usually based on the minimum calculated lattice energy. A maximum of three predictions were allowed per molecule. The results showed two correct predictions for the first molecule, four for the second molecule and none for the third molecule (which had torsional flexibility). The correct structure was often present in the sorted low-energy lists from the participants but at a ranking position greater than three. The use of non-indexed powder diffraction data was investigated in a secondary test, after completion of the ab initio submissions. Although no one method can be said to be completely reliable, this workshop gives an objective measure of the success and failure of current methodologies.