Report on the sixth blind test of organic crystal structure prediction methods. 2016

Anthony M Reilly, and Richard I Cooper, and Claire S Adjiman, and Saswata Bhattacharya, and A Daniel Boese, and Jan Gerit Brandenburg, and Peter J Bygrave, and Rita Bylsma, and Josh E Campbell, and Roberto Car, and David H Case, and Renu Chadha, and Jason C Cole, and Katherine Cosburn, and Herma M Cuppen, and Farren Curtis, and Graeme M Day, and Robert A DiStasio, and Alexander Dzyabchenko, and Bouke P van Eijck, and Dennis M Elking, and Joost A van den Ende, and Julio C Facelli, and Marta B Ferraro, and Laszlo Fusti-Molnar, and Christina Anna Gatsiou, and Thomas S Gee, and René de Gelder, and Luca M Ghiringhelli, and Hitoshi Goto, and Stefan Grimme, and Rui Guo, and Detlef W M Hofmann, and Johannes Hoja, and Rebecca K Hylton, and Luca Iuzzolino, and Wojciech Jankiewicz, and Daniël T de Jong, and John Kendrick, and Niek J J de Klerk, and Hsin Yu Ko, and Liudmila N Kuleshova, and Xiayue Li, and Sanjaya Lohani, and Frank J J Leusen, and Albert M Lund, and Jian Lv, and Yanming Ma, and Noa Marom, and Artëm E Masunov, and Patrick McCabe, and David P McMahon, and Hugo Meekes, and Michael P Metz, and Alston J Misquitta, and Sharmarke Mohamed, and Bartomeu Monserrat, and Richard J Needs, and Marcus A Neumann, and Jonas Nyman, and Shigeaki Obata, and Harald Oberhofer, and Artem R Oganov, and Anita M Orendt, and Gabriel I Pagola, and Constantinos C Pantelides, and Chris J Pickard, and Rafal Podeszwa, and Louise S Price, and Sarah L Price, and Angeles Pulido, and Murray G Read, and Karsten Reuter, and Elia Schneider, and Christoph Schober, and Gregory P Shields, and Pawanpreet Singh, and Isaac J Sugden, and Krzysztof Szalewicz, and Christopher R Taylor, and Alexandre Tkatchenko, and Mark E Tuckerman, and Francesca Vacarro, and Manolis Vasileiadis, and Alvaro Vazquez-Mayagoitia, and Leslie Vogt, and Yanchao Wang, and Rona E Watson, and Gilles A de Wijs, and Jack Yang, and Qiang Zhu, and Colin R Groom
The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.

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 Z' = 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.

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