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

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

doi:10.1107/s2052520616007447

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

Published in Acta Crystallographica Section B Structural Science Crystal Engineering and Materials • Aug 1, 2016

Authors:

Anthony M. Reilly

Richard I. Cooper

Claire S. Adjiman

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 ...

Subject

Hydrate

Molecule

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