16-09

A.M. Reilly, R.I. Cooper, C.S. Adjiman, C. S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P.J. Bygrave, R. Bylsma, J.E. Campbell, R. Car, D.H. Case, R. Chadha, J.C.

Cole, K. Cosburn, H.M. Cuppen, F. Curtis, G.M. Day, R.A. DiStasio, A. Dzyabchenko, B.P. van Eijck, D.M. Elking, J.A. van den Ende, J.C. Facelli, M.B. Ferraro, L. Fusti-Molnar, C. A. Gatsiou, T.S. Gee, R. de Gelder, L.M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D.W.M. Hofmann, J. Hoja, R.K. Hylton, L. Iuzzolino, W. Jankiewicz, D.T. de Jong, J. Kendrick, N.J.J. de Klerk, H.Y. Ko, L.N. Kuleshova, X.Y. Li, S. Lohani, F.J.J. Leusen, A.M. Lund, J. Lv, Y.M. Ma, N. Marom, A.E. Masunov, P. McCabe, D.P. McMahon, H. Meekes,

M.P. Metz, A.J. Misquitta, S. Mohamed, B. Monserrat, R.J. Needs, M.A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A.R. Oganov, A.M. Orendt, G.I. Pagola, C.C. Pantelides, C.J. Pickard, R. Podeszwa, L.S. Price, S.L. Price, A. Pulido, M.G. Read, K. Reuter, E. Schneider, C. Schober, G.P. Shields, P. Singh, I.J. Sugden, K. Szalewicz, C.R. Taylor,

A. Tkatchenko, M.E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y.C. Wang, R.E. Watson, G.A. de Wijs, J. Yang, Q. Zhu, C.R. Groom,

Report on the sixth blind test of organic crystal structure prediction methods,

Acta Crys. B72 (2016) 439-459

Abstract

The sixth blind test of organic crystal structure prediction (CSP) methods has

been held, with five target systems: a small nearly rigid molecule, a polymorphic

former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible

molecule. This blind test has seen substantial growth in the number of

participants, with the broad range of prediction methods giving a unique insight

into the state of the art in the field. Significant progress has been seen in treating

flexible molecules, usage of hierarchical approaches to ranking structures, the

application of density-functional approximations, and the establishment of new

workflows and ‘best practices’ for performing CSP calculations. All of the

targets, apart from a single potentially disordered Z0 = 2 polymorph of the drug

candidate, were predicted by at least one submission. Despite many remaining

challenges, it is clear that CSP methods are becoming more applicable to a wider

range of real systems, including salts, hydrates and larger flexible molecules. The

results also highlight the potential for CSP calculations to complement and

augment experimental studies of organic solid forms.