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.,Hoja Johannes,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,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.
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 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 disorderedZ′ = 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.
Publisher
International Union of Crystallography (IUCr)
Subject
Materials Chemistry,Metals and Alloys,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials