Article (Scientific journals)
Report on the sixth blind test of organic crystal structure prediction methods
Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S. et al.
2016In Acta Crystallographica Section B, 72 (4), p. 439--459
Peer reviewed
 

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Keywords :
crystal structure prediction; polymorphism; lattice energies; Cambridge Structural Database
Abstract :
[en] 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$^\prime$ = 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.
Disciplines :
Physical, chemical, mathematical & earth Sciences: Multidisciplinary, general & others
Author, co-author :
Reilly, Anthony M.
Cooper, Richard I.
Adjiman, Claire S.
Bhattacharya, Saswata
Boese, A. Daniel
Brandenburg, Jan Gerit
Bygrave, Peter J.
Bylsma, Rita
Campbell, Josh E.
Car, Roberto
Case, David H.
Chadha, Renu
Cole, Jason C.
Cosburn, Katherine
Cuppen, Herma M.
Curtis, Farren
Day, Graeme M.
DiStasio Jr, Robert A.
Dzyabchenko, Alexander
van Eijck, Bouke P.
Elking, Dennis M.
van den Ende, Joost A.
Facelli, Julio C.
Ferraro, Marta B.
Fusti-Molnar, Laszlo
Gatsiou, Christina-Anna
Gee, Thomas S.
de Gelder, René
Ghiringhelli, Luca M.
Goto, Hitoshi
Grimme, Stefan
Guo, Rui
Hofmann, Detlef W. M.
Hylton, Rebecca K.
Iuzzolino, Luca
Jankiewicz, Wojciech
de Jong, Daniël T.
Kendrick, John
de Klerk, Niek J. J.
Ko, Hsin-Yu
Kuleshova, Liudmila N.
Li, Xiayue
Lohani, Sanjaya
Leusen, Frank J. J.
Lund, Albert M.
Lv, Jian
Ma, Yanming
Marom, Noa
Masunov, Artëm E.
McCabe, Patrick
McMahon, David P.
Meekes, Hugo
Metz, Michael P.
Misquitta, Alston J.
Mohamed, Sharmarke
Monserrat, Bartomeu
Needs, Richard J.
Neumann, Marcus A.
Nyman, Jonas
Obata, Shigeaki
Oberhofer, Harald
Oganov, Artem R.
Orendt, Anita M.
Pagola, Gabriel I.
Pantelides, Constantinos C.
Pickard, Chris J.
Podeszwa, Rafal
Price, Louise S.
Price, Sarah L.
Pulido, Angeles
Read, Murray G.
Reuter, Karsten
Schneider, Elia
Schober, Christoph
Shields, Gregory P.
Singh, Pawanpreet
Sugden, Isaac J.
Szalewicz, Krzysztof
Taylor, Christopher R.
Tkatchenko, Alexandre ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Tuckerman, Mark E.
Vacarro, Francesca
Vasileiadis, Manolis
Vazquez-Mayagoitia, Alvaro
Vogt, Leslie
Wang, Yanchao
Watson, Rona E.
de Wijs, Gilles A.
Yang, Jack
Zhu, Qiang
Groom, Colin R.
More authors (82 more) Less
External co-authors :
yes
Language :
English
Title :
Report on the sixth blind test of organic crystal structure prediction methods
Publication date :
2016
Journal title :
Acta Crystallographica Section B
Volume :
72
Issue :
4
Pages :
439--459
Peer reviewed :
Peer reviewed
Focus Area :
Physics and Materials Science
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