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@article{Reilly:2016:10.1107/S2052520616007447,
author = {Reilly, AM and Cooper, RI and Adjiman, CS and Bhattacharya, S and Boese, AD and Brandenburg, JG and Bygrave, PJ and Bylsma, R and Campbell, JE and Car, R and Case, DH and Chadha, R and Cole, JC and Cosburn, K and Cuppen, HM and Curtis, F and Day, GM and DiStasio, RA and Dzyabchenko, A and van, Eijck BP and Elking, DM and van, den Ende JA and Facelli, JC and Ferraro, MB and Fusti-Molnar, L and Gatsiou, CA and Gee, TS and de, Gelder R and Ghiringhelli, LM and Goto, H and Grimme, S and Guo, R and Hofmann, DW and Hoja, J and Hylton, RK and Iuzzolino, L and Jankiewicz, W and de, Jong DT and Kendrick, J and de, Klerk NJ and Ko, HY and Kuleshova, LN and Li, X and Lohani, S and Leusen, FJ and Lund, AM and Lv, J and Ma, Y and Marom, N and Masunov, AE and McCabe, P and McMahon, DP and Meekes, H and Metz, MP and Misquitta, AJ and Mohamed, S and Monserrat, B and Needs, RJ and Neumann, MA and Nyman, J and Obata, S and Oberhofer, H and Oganov, AR and Orendt, AM and Pagola, GI and Pantelides, CC and },
doi = {10.1107/S2052520616007447},
journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},
pages = {439--459},
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}
}

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TY  - JOUR
AB  - 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.
AU  - Reilly,AM
AU  - Cooper,RI
AU  - Adjiman,CS
AU  - Bhattacharya,S
AU  - Boese,AD
AU  - Brandenburg,JG
AU  - Bygrave,PJ
AU  - Bylsma,R
AU  - Campbell,JE
AU  - Car,R
AU  - Case,DH
AU  - Chadha,R
AU  - Cole,JC
AU  - Cosburn,K
AU  - Cuppen,HM
AU  - Curtis,F
AU  - Day,GM
AU  - DiStasio,RA
AU  - Dzyabchenko,A
AU  - van,Eijck BP
AU  - Elking,DM
AU  - van,den Ende JA
AU  - Facelli,JC
AU  - Ferraro,MB
AU  - Fusti-Molnar,L
AU  - Gatsiou,CA
AU  - Gee,TS
AU  - de,Gelder R
AU  - Ghiringhelli,LM
AU  - Goto,H
AU  - Grimme,S
AU  - Guo,R
AU  - Hofmann,DW
AU  - Hoja,J
AU  - Hylton,RK
AU  - Iuzzolino,L
AU  - Jankiewicz,W
AU  - de,Jong DT
AU  - Kendrick,J
AU  - de,Klerk NJ
AU  - Ko,HY
AU  - Kuleshova,LN
AU  - Li,X
AU  - Lohani,S
AU  - Leusen,FJ
AU  - Lund,AM
AU  - Lv,J
AU  - Ma,Y
AU  - Marom,N
AU  - Masunov,AE
AU  - McCabe,P
AU  - McMahon,DP
AU  - Meekes,H
AU  - Metz,MP
AU  - Misquitta,AJ
AU  - Mohamed,S
AU  - Monserrat,B
AU  - Needs,RJ
AU  - Neumann,MA
AU  - Nyman,J
AU  - Obata,S
AU  - Oberhofer,H
AU  - Oganov,AR
AU  - Orendt,AM
AU  - Pagola,GI
AU  - Pantelides,CC
AU  - Pickard,CJ
AU  - Podeszwa,R
AU  - Price,LS
AU  - Price,SL
AU  - Pulido,A
AU  - Read,MG
AU  - Reuter,K
AU  - Schneider,E
AU  - Schober,C
AU  - Shields,GP
AU  - Singh,P
AU  - Sugden,IJ
AU  - Szalewicz,K
AU  - Taylor,CR
AU  - Tkatchenko,A
AU  - Tuckerman,ME
AU  - Vacarro,F
AU  - Vasileiadis,M
AU  - Vazquez-Mayagoitia,A
AU  - Vogt,L
AU  - Wang,Y
AU  - Watson,RE
AU  - de,Wijs GA
AU  - Yang,J
AU  - Zhu,Q
AU  - Groom,CR
DO  - 10.1107/S2052520616007447
EP  - 459
PY  - 2016///
SN  - 2052-5206
SP  - 439
TI  - Report on the sixth blind test of organic crystal structure prediction methods.
T2  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
UR  - http://dx.doi.org/10.1107/S2052520616007447
UR  - http://hdl.handle.net/10044/1/39428
VL  - 72
ER  -

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