%0 Journal Article %1 Reilly2016 %A Reilly, A. M. %A Cooper, R. I. %A Adjiman, C. S. %A Bhattacharya, S. %A Boese, A. D. %A Brandenburg, J. G. %A Bygrave, P. J. %A Bylsma, R. %A Campbell, J. E. %A Car, R. %A Case, D. H. %A Chadha, R. %A Cole, J. C. %A Cosburn, K. %A Cuppen, H. M. %A Curtis, F. %A Day, G. M. %A DiStasio, R. A. %A Dzyabchenko, A. %A van Eijck, B. P. %A Elking, D. M. %A van den Ende, J. A. %A Facelli, J. C. %A Ferraro, M. B. %A Fusti-Molnar, L. %A Gatsiou, C. A. %A Gee, T. S. %A de Gelder, R. %A Ghiringhelli, L. M. %A Goto, H. %A Grimme, S. %A Guo, R. %A Hofmann, D. W. M. %A Hoja, J. %A Hylton, R. K. %A Iuzzolino, L. %A Jankiewicz, W. %A de Jong, D. T. %A Kendrick, J. %A de Klerk, N. J. J. %A Ko, H. Y. %A Kuleshova, L. N. %A Li, X. %A Lohani, S. %A Leusen, F. J. J. %A Lund, A. M. %A Lv, J. %A Ma, Y. %A Marom, N. %A Masunov, A. E. %A McCabe, P. %A McMahon, D. P. %A Meekes, H. %A Metz, M. P. %A Misquitta, A. J. %A Mohamed, S. %A Monserrat, B. %A Needs, R. J. %A Neumann, M. A. %A Nyman, J. %A Obata, S. %A Oberhofer, H. %A Oganov, A. R. %A Orendt, A. M. %A Pagola, G. I. %A Pantelides, C. C. %A Pickard, C. J. %A Podeszwa, R. %A Price, L. S. %A Price, S. L. %A Pulido, A. %A Read, M. G. %A Reuter, K. %A Schneider, E. %A Schober, C. %A Shields, G. P. %A Singh, P. %A Sugden, I. J. %A Szalewicz, K. %A Taylor, C. R. %A Tkatchenko, A. %A Tuckerman, M. E. %A Vacarro, F. %A Vasileiadis, M. %A Vazquez-Mayagoitia, A. %A Vogt, L. %A Wang, Y. %A Watson, R. E. %A de Wijs, G. A. %A Yang, J. %A Zhu, Q. %A Groom, C. R. %A IUCr, %D 2016 %I International Union of Crystallography %J Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials %K cambridge-structural-database crystal-structure-prediction csp lattice-energies polymorphism %N 4 %P 439--459 %R 10.1107/s2052520616007447 %T Report on the sixth blind test of organic crystal structure prediction methods %U http://dx.doi.org/10.1107/s2052520616007447 %V 72 %X 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.

@article{Reilly2016, 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 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.}}, added-at = {2019-03-11T21:00:05.000+0100}, author = {Reilly, A. M. and Cooper, R. I. and Adjiman, C. S. and Bhattacharya, S. and Boese, A. D. and Brandenburg, J. G. and Bygrave, P. J. and Bylsma, R. and Campbell, J. E. and Car, R. and Case, D. H. and Chadha, R. and Cole, J. C. and Cosburn, K. and Cuppen, H. M. and Curtis, F. and Day, G. M. and DiStasio, R. A. and Dzyabchenko, A. and van Eijck, B. P. and Elking, D. M. and van den Ende, J. A. and Facelli, J. C. and Ferraro, M. B. and Fusti-Molnar, L. and Gatsiou, C. A. and Gee, T. S. and de Gelder, R. and Ghiringhelli, L. M. and Goto, H. and Grimme, S. and Guo, R. and Hofmann, D. W. M. and Hoja, J. and Hylton, R. K. and Iuzzolino, L. and Jankiewicz, W. and de Jong, D. T. and Kendrick, J. and de Klerk, N. J. J. and Ko, H. Y. and Kuleshova, L. N. and Li, X. and Lohani, S. and Leusen, F. J. J. and Lund, A. M. and Lv, J. and Ma, Y. and Marom, N. and Masunov, A. E. and McCabe, P. and McMahon, D. P. and Meekes, H. and Metz, M. P. and Misquitta, A. J. and Mohamed, S. and Monserrat, B. and Needs, R. J. and Neumann, M. A. and Nyman, J. and Obata, S. and Oberhofer, H. and Oganov, A. R. and Orendt, A. M. and Pagola, G. I. and Pantelides, C. C. and Pickard, C. J. and Podeszwa, R. and Price, L. S. and Price, S. L. and Pulido, A. and Read, M. G. and Reuter, K. and Schneider, E. and Schober, C. and Shields, G. P. and Singh, P. and Sugden, I. J. and Szalewicz, K. and Taylor, C. R. and Tkatchenko, A. and Tuckerman, M. E. and Vacarro, F. and Vasileiadis, M. and Vazquez-Mayagoitia, A. and Vogt, L. and Wang, Y. and Watson, R. E. and de Wijs, G. A. and Yang, J. and Zhu, Q. and Groom, C. R. and IUCr}, biburl = {https://www.bibsonomy.org/bibtex/2309685ffd21779ec8297e24f949440fb/fairybasslet}, citeulike-article-id = {14101069}, citeulike-linkout-0 = {http://dx.doi.org/10.1107/s2052520616007447}, citeulike-linkout-1 = {http://scripts.iucr.org/cgi-bin/paper?S2052520616007447}, day = 01, doi = {10.1107/s2052520616007447}, interhash = {eaa43c4b132799741d072beca6e3af70}, intrahash = {309685ffd21779ec8297e24f949440fb}, issn = {2052-5206}, journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials}, keywords = {cambridge-structural-database crystal-structure-prediction csp lattice-energies polymorphism}, month = aug, number = 4, pages = {439--459}, posted-at = {2018-03-26 21:02:55}, priority = {2}, publisher = {International Union of Crystallography}, timestamp = {2019-03-11T21:06:37.000+0100}, title = {{Report on the sixth blind test of organic crystal structure prediction methods}}, url = {http://dx.doi.org/10.1107/s2052520616007447}, volume = 72, year = 2016 }