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

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• 作者：Anthony M. Reilly ; Richard I. Cooper ; Claire S. Adjiman ; Saswata Bhattacharya ; A. Daniel Boese ; Jan Gerit Brandenburg ; Peter J. Bygrave ; Rita Bylsma ; Josh E. Campbell ; Roberto Car ; David H. Case ; Renu Chadha ; Jason C. Cole ; Katherine Cosburn ; Herma M. Cuppen ; Farren Curtis ; Graeme M. Day ; Robert A. DiStasio Jr ; Alexander Dzyabchenko ; Bouke P. van Eijck ; Dennis M. Elking ; Joost A. van den Ende ; Julio C. Facelli ; Marta B. Ferraro ; Laszlo Fusti-Molnar ; Christina-Anna Gatsiou ; Thomas S. Gee ; René ; de Gelder ; Luca M. Ghiringhelli ; Hitoshi Goto ; Stefan Grimme ; Rui Guo ; Detlef W. M. Hofmann ; Johannes Hoja ; Rebecca K. Hylton ; Luca Iuzzolino ; Wojciech Jankiewicz ; Danië ; l T. de Jong ; John Kendrick ; Niek J. J. de Klerk ; Hsin-Yu Ko ; Liudmila N. Kuleshova ; Xiayue Li ; Sanjaya Lohani ; Frank J. J. Leusen ; Albert M. Lund ; Jian Lv ; Yanming Ma ; Noa Marom ; Artë ; m E. Masunov ; Patrick McCabe ; David P. McMahon ; Hugo Meekes ; Michael P. Metz ; Alston J. Misquitta ; Sharmarke Mohamed ; Bartomeu Monserrat ; Richard J. Needs ; Marcus A. Neumann ; Jonas Nyman ; Shigeaki Obata ; Harald Oberhofer ; Artem R. Oganov ; Anita M. Orendt ; Gabriel I. Pagola ; Constantinos C. Pantelides ; Chris J. Pickard ; Rafal Podeszwa ; Louise S. Price ; Sarah L. Price ; Angeles Pulido ; Murray G. Read ; Karsten Reuter ; Elia Schneider ; Christoph Schober ; Gregory P. Shields ; Pawanpreet Singh ; Isaac J. Sugden ; Krzysztof Szalewicz ; Christopher R. Taylor ; Alexandre Tkatchenko ; Mark E. Tuckerman ; Francesca Vacarro ; Manolis Vasileiadis ; Alvaro Vazquez-Mayagoitia ; Leslie Vogt ; Yanchao Wang ; Rona E. Watson ; Gilles A. de Wijs ; Jack Yang ; Qiang Zhu and Colin R. Groom
• 关键词：crystal structure prediction ; polymorphism ; lattice energies ; Cambridge Structural Database
• 刊名：Acta Crystallographica Section B
• 出版年：2016
• 出版时间：August 2016
• 年：2016
• 卷：72
• 期：4
• 页码：439-459
• 全文大小：885K
• ISSN：2052-5206

文摘

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.