ArticleActa crystallographica Section B, Structural science, crystal engineering and materials2024
The seventh blind test of crystal structure prediction: structure ranking methods.
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Article in Acta crystallographica Section B, Structural science, crystal engineering and materials, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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29 citing papers in PubMed.
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147 authors.
Lily M HunnisettThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Nicholas FranciaThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.ORCID 0000-0003-0936-2342
Jonas NymanThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Nathan S AbrahamAbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA.ORCID 0000-0002-4707-909X
Srinivasulu AitipamulaCrystallization and Particle Sciences, Institute of Chemical and Engineering Sciences, 1, Pesek Road, Singapore, 627833, Singapore.ORCID 0000-0001-7640-9513
Tamador AlkhidirGreen Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates.
Mubarak AlmehairbiGreen Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates.
Andrea AnelliRoche Pharma Research and Early Development, Therapeutic Modalities, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd, Grenzacherstrasse 124, 4070 Basel, Switzerland.
Dylan M AnstineDepartment of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA.
John E AnthonyDepartment of Chemistry, University of Kentucky, Lexington, KY 40506, USA.
Joseph E ArnoldSchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.
Faezeh BahramiDepartment of Chemistry, Faculty of Science, Science Boulevard, Ferdowsi University of Mashhad, Mashhad, Iran.
Michael A BellucciXtalPi Inc, 245 Main Street, Cambridge, MA 02142, USA.
Gregory J O BeranDepartment of Chemistry, University of California, Riverside, CA 92521, USA.ORCID 0000-0002-2229-2580
Rajni M BhardwajAbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA.
Raffaello BiancoRuđer Bošković Institute, Bijenička cesta 54, Zagreb, CroatiaCroatia.
Joanna A BisCatalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA.
A Daniel BoeseDepartment of Chemistry, University of Graz, Heinrichstrasse 28, Graz, Austria.ORCID 0000-0001-7388-778X
James BramleySchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.ORCID 0000-0003-0215-0355
Doris E BraunUniversity of Innsbruck, Institute of Pharmacy, Innrain 52c, A-6020 Innsbruck, Austria.ORCID 0000-0003-0503-4448
Patrick W V ButlerSchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.ORCID 0000-0003-2842-836X
Joseph CaddenCrystallization and Particle Sciences, Institute of Chemical and Engineering Sciences, 1, Pesek Road, Singapore, 627833, Singapore.ORCID 0000-0002-2747-7277
Stephen CarinoCatalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA.
Ctirad ČervinkaDepartment of Physical Chemistry, University of Chemistry and Technology, Technická 5, 16628 Prague, Czech Republic.
Eric J ChanDepartment of Chemistry, New York University, New York, NY 10003, USA.
Chao ChangXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Sarah M ClarkeDepartment of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada.ORCID 0009-0000-6355-5669
Simon J ColesSchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.ORCID 0000-0001-8414-9272
Cameron J CookDepartment of Chemistry, University of California, Riverside, CA 92521, USA.ORCID 0000-0002-2015-3704
Richard I CooperDepartment of Chemistry, University of Oxford, 12 Mansfield Road, Oxford OX1 3TA, UK.ORCID 0000-0001-9651-6308
Tom DardenOpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA.
Graeme M DaySchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.ORCID 0000-0001-8396-2771
Wenda DengDepartment of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.
Hanno DietrichAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.ORCID 0000-0003-2622-438X
Antonio DiPasqualeGenentech, Inc., 1 DNA Way, South San Francisco, CA 94080, USA.ORCID 0000-0002-9265-8381
Bhausaheb DhokaleGreen Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates.ORCID 0000-0001-7520-4727
Bouke P van EijckUniversity of Utrecht (Retired), Department of Crystal and Structural Chemistry, Padualaan 8, 3584 CH Utrecht, The Netherlands.
Mark R J ElsegoodChemistry Department, Loughborough University, Loughborough LE11 3TU, UK.ORCID 0000-0002-8984-4175
Dzmitry FirahaAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.
Wenbo FuXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.ORCID 0000-0002-3552-9452
Kaori FukuzawaGraduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 656-0871, Japan.ORCID 0000-0001-5357-8250
Nikolaos GalanakisDepartment of Chemistry, New York University, New York, NY 10003, USA.
Hitoshi GotoInformation and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan.
Chandler GreenwellXtalPi Inc, 245 Main Street, Cambridge, MA 02142, USA.
Rui GuoDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
Jürgen HarterThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.ORCID 0009-0007-6923-5982
Julian HelfferichAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.
Johannes HojaDepartment of Chemistry, University of Graz, Heinrichstrasse 28, Graz, Austria.ORCID 0000-0003-4138-2124
John HoneSyngenta Ltd., Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK.ORCID 0000-0002-1997-2796
Richard HongAbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA.
Michal HušákDepartment of Solid State Chemistry, University of Chemistry and Technology, Technická 5, 16628 Prague, Czech Republic.
Yasuhiro IkabataInformation and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan.ORCID 0000-0003-3811-2908
Olexandr IsayevDepartment of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA.
Ommair IshaqueDepartment of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.ORCID 0000-0002-6425-6107
Varsha JainOpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA.ORCID 0000-0002-0937-2666
Yingdi JinXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Aling JingDepartment of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.
Erin R JohnsonDepartment of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada.ORCID 0000-0002-5651-468X
Ian JonesSyngenta Ltd., Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK.
K V Jovan JoseSchool of Chemistry, University of Hyderabad, Professor C.R. Rao Road, Gachibowli, Hyderabad, 500046 Telangana, India.
Elena A KabovaSchool of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK.
Adam KeatesSyngenta Ltd., Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK.
Paul F KellyChemistry Department, Loughborough University, Loughborough LE11 3TU, UK.
Jiří KlimešDepartment of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 121 16 Prague, Czech Republic.
Veronika KostkováDepartment of Physical Chemistry, University of Chemistry and Technology, Technická 5, 16628 Prague, Czech Republic.
He LiXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Xiaolu LinXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Alexander ListDepartment of Chemistry, University of Graz, Heinrichstrasse 28, Graz, Austria.
Congcong LiuXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Yifei Michelle LiuAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.
Zenghui LiuXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Ivor LončarićRuđer Bošković Institute, Bijenička cesta 54, Zagreb, CroatiaCroatia.
Joseph W LubachGenentech, Inc., 1 DNA Way, South San Francisco, CA 94080, USA.
Jan LudíkDepartment of Physical Chemistry, University of Chemistry and Technology, Technická 5, 16628 Prague, Czech Republic.
Alexander A MaryewskiSkolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia.
Noa MaromDepartment of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA.ORCID 0000-0002-1508-1312
Hiroyuki MatsuiGraduate School of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510, Yamagata, Japan.ORCID 0000-0003-1956-9603
Alessandra MatteiAbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA.
R Alex MayoDepartment of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada.
John W MelkumovDepartment of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.ORCID 0000-0001-5440-2476
Bruno MladineoRuđer Bošković Institute, Bijenička cesta 54, Zagreb, CroatiaCroatia.ORCID 0000-0003-1742-4670
Sharmarke MohamedGreen Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates.ORCID 0000-0002-5195-2533
Zahrasadat Momenzadeh AbardehSkolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia.
Hari S MuddanaOpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA.
Naofumi NakayamaInformation and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan.ORCID 0000-0002-1316-1861
Kamal Singh NayalDepartment of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA.
Marcus A NeumannAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.
Rahul NikharDepartment of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.ORCID 0000-0001-6828-7376
Shigeaki ObataInformation and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan.
Dana O'ConnorDepartment of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.
Artem R OganovSkolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia.ORCID 0000-0001-7082-9728
Koji OkuwakiSchool of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan.ORCID 0000-0002-4510-5717
Alberto Otero-de-la-RozaDepartment of Analytical and Physical Chemistry, Faculty of Chemistry, University of Oviedo, Julián Clavería 8, 33006 Oviedo, Spain.
Sean ParkinDepartment of Chemistry, University of Kentucky, Lexington, KY 40506, USA.
Antonio ParunovRuđer Bošković Institute, Bijenička cesta 54, Zagreb, CroatiaCroatia.
Rafał PodeszwaInstitute of Chemistry, University of Silesia in Katowice, Szkolna 9, 40-006 Katowice, Poland.
Alastair J A PriceDepartment of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada.ORCID 0000-0003-3239-8319
Louise S PriceDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.ORCID 0000-0002-7633-1987
Sarah L PriceDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
Michael R ProbertSchool of Natural and Environmental Sciences, Newcastle University, Kings Road, Newcastle NE1 7RU, UK.ORCID 0000-0002-2412-7917
Angeles PulidoThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Gunjan Rajendra RamtekeSchool of Chemistry, University of Hyderabad, Professor C.R. Rao Road, Gachibowli, Hyderabad, 500046 Telangana, India.
Atta Ur RehmanDepartment of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.ORCID 0000-0003-4330-2837
Susan M Reutzel-EdensThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Jutta RogalDepartment of Chemistry, New York University, New York, NY 10003, USA.ORCID 0000-0002-6268-380X
Marta J RossSchool of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK.ORCID 0000-0003-1830-7150
Adrian F RumsonDepartment of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada.ORCID 0009-0004-1737-0267
Ghazala SadiqThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Zeinab M SaeedGreen Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates.
Alireza SalimiDepartment of Chemistry, Faculty of Science, Science Boulevard, Ferdowsi University of Mashhad, Mashhad, Iran.ORCID 0000-0003-0413-2185
Kiran SasikumarAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.
Sivakumar SekharanXtalPi Inc, 245 Main Street, Cambridge, MA 02142, USA.ORCID 0000-0003-4747-2139
Kenneth ShanklandSchool of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK.ORCID 0000-0001-6566-0155
Baimei ShiXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.ORCID 0000-0001-9039-2156
Xuekun ShiXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Kotaro ShinoharaGraduate School of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510, Yamagata, Japan.
A Geoffrey SkillmanOpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA.
Hongxing SongDepartment of Chemistry, New York University, New York, NY 10003, USA.
Nina StrasserDepartment of Chemistry, University of Graz, Heinrichstrasse 28, Graz, Austria.ORCID 0000-0003-3103-9701
Jacco van de StreekAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.ORCID 0000-0002-3026-4213
Isaac J SugdenThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Guangxu SunXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Krzysztof SzalewiczDepartment of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.
Lu TanXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Kehan TangDepartment of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.ORCID 0009-0009-1616-6084
Frank TarczynskiCatalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA.
Christopher R TaylorSchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.
Alexandre TkatchenkoDepartment of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg City, Luxembourg.
Petr ToušDepartment of Physical Chemistry, University of Chemistry and Technology, Technická 5, 16628 Prague, Czech Republic.
Mark E TuckermanDepartment of Chemistry, New York University, New York, NY 10003, USA.
Pablo A UnzuetaDepartment of Chemistry, University of California, Riverside, CA 92521, USA.ORCID 0000-0002-0371-4805
Yohei UtsumiSchool of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan.
Leslie Vogt-MarantoDepartment of Chemistry, New York University, New York, NY 10003, USA.
Jake WeatherstonSchool of Natural and Environmental Sciences, Newcastle University, Kings Road, Newcastle NE1 7RU, UK.ORCID 0000-0002-8771-705X
Luke J WilkinsonChemistry Department, Loughborough University, Loughborough LE11 3TU, UK.ORCID 0000-0003-2245-5922
Robert D WillacyThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Lukasz WojtasDepartment of Chemistry, University of South Florida, USF Research Park, 3720 Spectrum Blvd, IDRB 202, Tampa, FL 33612 USA.
Grahame R WoollamNovartis Pharma AG, Basel 4002, Switzerland.ORCID 0000-0003-1417-1583
Yi YangDepartment of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.ORCID 0000-0001-9905-126X
Zhuocen YangXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Etsuo YonemochiSchool of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan.ORCID 0000-0001-5255-5129
Xin YueXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Qun ZengXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Tian ZhouXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Yunfei ZhouXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Roman ZubatyukDepartment of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA.ORCID 0000-0002-7285-9389
Jason C ColeThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.ORCID 0000-0002-0291-6317
Funding
No grant is acknowledged in the PubMed record.
Abstract
A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol
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blind testCambridge Structural Databasecrystal structure predictionlattice energypolymorphism
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