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, Herma; 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; Fusti-Molnar, Laszlo; Anna Gatsiou, Christina; S Gee, Thomas; de Gelder, René; M Ghiringhelli, Luca; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; W M Hofmann, Detlef; Hoja, Johannes; K Hylton, Rebecca; Iuzzolino, Luca; Jankiewicz, Wojciech; T de Jong, Daniël; Kendrick, John; J J de Klerk, Niek; Yu Ko, Hsin; N Kuleshova, Liudmila; Li, Xiayue; Lohani, Sanjaya; J J Leusen, Frank; M Lund, Albert; Lv, Jian; Ma, Yanming; Marom, Noa; E Masunov, Artëm

doi:10.1107/s2052520616007447

Public

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

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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

Cambridge Structural Database

crystal structure prediction

lattice energies

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