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

Reilly, A.M.; Cooper, R.I.; Adjiman, C.S.; Bhattacharya, S.; Boese, A.D.; Brandenburg, J.G.; Bygrave, P.J.; Bylsma, R.; Campbell, J.E.; Car, R.; Case, D.H.; Chadha, R.; Cole, J.C.; Cosburn, K.; Cuppen, H.M.; Curtis, F.; Day, G.M.; DiStasio Jr, R.A.; Dzyabchenko, A.; van Eijck, B.P.; Elking, D.M.; van den Ende, J.A.; Facelli, J.C.; Ferraro, M.B.; Fusti-Molnar, L.; Gatsiou, C.-A.; Gee, T.S.; de Gelder, R.; Ghiringhelli, L.M.; Goto, H.; Grimme, S.; Guo, R.; Hofmann, D.W.M.; Hoja, J.; Hylton, R.K.; Iuzzolino, L.; Jankiewicz, W.; de Jong, D.T.; Kendrick, J.; de Klerk, N.J.J.; Ko, H.-Y.; Kuleshova, L.N.; Li, X.; Lohani, S.; Leusen, F.J.J.; Lund, A.M.; Lv, J.; Ma, Y.; Marom, N.; Masunov, A.E.; McCabe, P.; McMahon, D.P.; Meekes, H.; Metz, M.P.; Misquitta, A.J.; Mohamed, S.; Monserrat, B.; Needs, R.J.; Neumann, M.A.; Nyman, J.; Obata, S.; Oberhofer, H.; Oganov, A.R.; Orendt, A.M.; Pagola, G.I.; Pantelides, C.C.; Pickard, C.J.; Podeszwa, R.; Price, L.S.; Price, S.L.; Pulido, A.; Read, M.G.; Reuter, K.; Schneider, E.; Schober, C.; Shields, G.P.; Singh, P.; Sugden, I.J.; Szalewicz, K.; Taylor, C.R.; Tkatchenko, A.; Tuckerman, M.E.; Vacarro, F.; Vasileiadis, M.; Vazquez-Mayagoitia, A.; Vogt, L.; Wang, Y.; Watson, R.E.; de Wijs, G.A.; Yang, J.; Zhu, Q.; Groom, C.R.

doi:10.1107/S2052520616007447

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 7
Two example overlays of the experimental crystal structure of (XXII) with predicted structures of (a) Tkatchenko et al. with an RMSD of 0.166 Å, and (b) Obata & Goto with an RMSD of 0.808 Å. The predicted structures are shown in green for clarity. With the smaller RMSD in (a) the two structures are difficult to distinguish visually, while for the larger RMSD in (b) the predicted and experimental molecules are clearly offset.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 72| Part 4| August 2016| Pages 439-459

doi:10.1107/S2052520616007447

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