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

被引：486

作者：

Reilly, Anthony M. ^{[1
]}

Cooper, Richard I. ^{[2
]}

Adjiman, Claire S. ^{[3
]}

Bhattacharya, Saswata ^{[4
]}

Boese, A. Daniel ^{[5
]}

Brandenburg, Jan Gerit ^{[6
]}

Bygrave, Peter J. ^{[7
]}

Bylsma, Rita ^{[8
]}

Campbell, Josh E. ^{[7
]}

Car, Roberto ^{[9
]}

Case, David H. ^{[7
]}

Chadha, Renu ^{[10
]}

Cole, Jason C. ^{[1
]}

Cosburn, Katherine ^{[11
,12
]}

Cuppen, Herma M. ^{[8
]}

Curtis, Farren ^{[11
,13
]}

Day, Graeme M. ^{[7
]}

DiStasio, Robert A. ^{[9
,14
]}

Dzyabchenko, Alexander ^{[15
]}

van Eijck, Bouke P. ^{[16
]}

Elking, Dennis M. ^{[17
]}

van den Ende, Joost A. ^{[8
]}

Facelli, Julio C. ^{[18
,19
]}

Ferraro, Marta B. ^{[20
]}

Fusti-Molnar, Laszlo ^{[17
]}

Gatsiou, Christina-Anna ^{[3
]}

Gee, Thomas S. ^{[7
]}

de Gelder, Rene ^{[8
]}

Ghiringhelli, Luca M. ^{[4
]}

Goto, Hitoshi ^{[21
,22
]}

Grimme, Stefan ^{[6
]}

Guo, Rui ^{[23
]}

Hofmann, Detlef W. M. ^{[24
,25
]}

Hoja, Johannes ^{[4
]}

Hylton, Rebecca K. ^{[23
]}

Iuzzolino, Luca ^{[23
]}

Jankiewicz, Wojciech ^{[26
]}

de Jong, Daniel T. ^{[8
]}

Kendrick, John ^{[27
]}

de Klerk, Niek J. J. ^{[8
]}

Ko, Hsin-Yu ^{[9
]}

Kuleshova, Liudmila N. ^{[26
]}

Li, Xiayue ^{[10
,30
]}

Lohani, Sanjaya ^{[11
]}

Leusen, Frank J. J. ^{[27
]}

Lund, Albert M. ^{[17
,29
]}

Lv, Jian ^{[30
]}

Ma, Yanming ^{[30
]}

Marom, Noa ^{[11
,31
]}

Masunov, Artem E. ^{[32
,33
,34
,35
]}

机构：

[1] Cambridge Crystallog Data Ctr, 12 Union Rd, Cambridge CB2 1EZ, England

[2] Chem Crystallog, Chem Res Lab, Mansfield Rd, Oxford OX1 3TA, England

[3] Imperial Coll London, Ctr Proc Syst Engn, Dept Chem Engn, London SW7 2AZ, England

[4] Max Planck Gesell, Fritz Haber Inst, Faradayweg 4-6, D-14195 Berlin, Germany

[5] Graz Univ, Inst Phys & Theoret Chem, Dept Chem, Heinrichstr, A-8010 Graz, Austria

[6] Rhein Friedrich Wilhelms Univ Bonn, Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, Beringstr 4, D-53115 Bonn, Germany

[7] Univ Southampton, Sch Chem, Southampton SO17 1BJ, Hants, England

[8] Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands

[9] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[10] Panjab Univ, Univ Inst Pharmaceut Sci, Chandigarh, India

[11] Tulane Univ, Dept Phys & Engn Phys, New Orleans, LA 70118 USA

[12] Univ Toronto, Dept Phys, 60 St George St, Toronto, ON M5S 1A1, Canada

[13] Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA

[14] Cornell Univ, Dept Chem & Chem Biol, Ithaca, NY 14853 USA

[15] Karpov Inst Phys Chem, Moscow, Russia

[16] Univ Utrecht, NL-3508 TC Utrecht, Netherlands

[17] OpenEye Sci Software, Suite D,9 Bisbee Court,Suite D, Santa Fe, NM 87508 USA

[18] Univ Utah, Ctr High Performance Comp, 155 South 1452 East Room 405, Salt Lake City, UT 84112 USA

[19] Univ Utah, Dept Biomed Informat, 155 South 1452 East Room 405, Salt Lake City, UT 84112 USA

[20] Univ Buenos Aires, Fac Ciencias Exactas Natur, Dept Fis & Ifiba CONICET, Ciudad Univ, Buenos Aires, DF, Argentina

[21] Toyohashi Univ Technol, Educ Programs Adv Simulat Engn, Tempaku cho, 1-1 Hibarigaoka, Toyohashi, Aichi 4418580, Japan

[22] Toyohashi Univ Technol, Grad Sch Engn, Dept Comp Sci & Engn, Tempaku cho, 1-1 Hibarigaoka, Toyohashi, Aichi 4418580, Japan

[23] UCL, Dept Chem, 20 Gordon St, London WC1H 0AJ, England

[24] CRS4, Parco Sci Tecnol, Pula 09010, Italy

[25] FlexCryst Schleifweg, D-91080 Uttenreuth, Germany

[26] Univ Silesia, Inst Chem, Szkolna 9, PL-40006 Katowice, Poland

[27] Univ Bradford, Fac Life Sci, Richmond Rd, Bradford BD7, W Yorkshire, England

[28] Argonne Natl Lab, Argonne Leadership Comp Facil, Lemont, IL 60439 USA

[29] Univ Utah, Dept Chem, 155 S 1452 East Room 405, Salt Lake City, UT 84112 USA

[30] Jilin Univ, State Key Lab Superhard, Changchun 130012, Peoples R China

[31] Carnegie Mellon Univ, Dept Phys, Dept Mat Sci & Engn, Pittsburgh, PA 15213 USA

[32] Univ Cent Florida, NanoSci Technol Ctr Univ, 12424 Res Pkwy PAV400, Orlando, FL 32826 USA

[33] Univ Cent Florida, Dept Chem, 4111 Libra Dr PSB225, Orlando, FL 32816 USA

[34] Univ Cent Florida, Dept Phys, 4111 Libra Dr PSB430, Orlando, FL 32816 USA

[35] Natl Res Nucl Univ MEPhI, Dept Condensed Matter Phys, Kashirskoye Shosse 31, Moscow 115409, Russia

[36] Univ Delaware, Dept Phys & Astron, Newark, DE 19716 USA

[37] Queen Mary Univ London, Sch Phys & Astron, London E1 4NS, England

[38] Khalifa Univ, POB 127788, Abu Dhabi, U Arab Emirates

[39] Cavendish Lab, 19 JJ Thomson Ave, Cambridge CB3 0HE, England

[40] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

[41] Avant garde Mat Simulat, Freiburg, Germany

[42] Tech Univ Munich, Chair Theoret Chem & Catalysis Res Ctr, Lichtenbergstr 4, D-85747 Garching, Germany

[43] SUNY Stony Brook, Dept Geosci Ctr Mat Design, Stony Brook, NY 11794 USA

[44] SUNY Stony Brook, Inst Adv Computat Sci, Stony Brook, NY 11794 USA

[45] Skolkovo Innovat Centers, Skolkovo Inst Sci & Technol, Bldg 3, Moscow 143026, Russia

[46] Moscow Inst Phys & Technol, 9 Inst Lane, Moscow 141700, Russia

[47] Northwestern Polytech Univ, Sch Mat Sci & Engn, Int Ctr Mat Discovery, Xian 710072, Peoples R China

[48] Univ Cambridge, Dept Mat Sci & Met, 27 Charles Babbage Rd, Cambridge CB3 0FS, England

[49] UCL, Dept Phys & Astron, Gower St, London WC1E 6BT, England

[50] NYU, Dept Chem, 550 1St Ave, New York, NY 10003 USA

来源：

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS | 2016年 / 72卷

基金：

美国国家科学基金会; 英国工程与自然科学研究理事会; 欧洲研究理事会; 俄罗斯基础研究基金会; 俄罗斯科学基金会;

关键词：

crystal structure prediction; polymorphism; lattice energies; Cambridge Structural Database; DENSITY-FUNCTIONAL THEORY; MOLECULAR-CRYSTALS; LATTICE ENERGY; DISPERSION INTERACTIONS; CONDENSED-PHASE; EFFICIENT; APPROXIMATION; LANDSCAPES; CHALLENGES; SIMILARITY;

D O I：

10.1107/S2052520616007447

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：439 / 459

页数：21

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