--- OA_place: publisher OA_type: hybrid _id: '18952' abstract: - lang: eng text: 'A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.' acknowledgement: "The CCDC Blind Test Team. The CCDC organizers (L. M. Hunnisett, J. Nyman, N. Francia, I. Sugden, G. Sadiq, and J. C. Cole) gratefully acknowledge numerous CCDC colleagues for\r\ntheir helpful feedback and suggestions on the manuscript (P. McCabe, E. Pidcock, P. Martinez-Bulit, C. Kingsbury), providing useful python knowledge (A. Moldovan), providing and maintaining internal compute resources (K. Taylor, M. Burling, J. Swift, L. Wallis), monitoring and depositing structures in the CSD (S. Ward, K. Orzechowska, V. Menon), support in organization of the blind test meeting (E. Clarke),and improvements to the Crystal Packing Similarity tool (M.\r\nRead). Data analysis was performed using resources provided by the Cambridge Service for Data Driven Discovery (CSD3) operated by the University of Cambridge Research Computing Service (www.csd3.cam.ac.uk), provided by Dell EMC and Intel using Tier-2 funding from the Engineering and Physical Sciences Research Council (capital grant EP/T022159/1), and DiRAC funding from the Science and Technology Facilities Council (www.dirac.ac.uk). N. Francia thanks M. Salvalaglio for advice on the metadynamics simulations and the University College London for providing access to the Kathleen High Performance Computing Facility Kathleen@UCL) on which simulations were performed. N. Francia also thanks V. Kurlin and D. E. Widdowson for counselling on crystal structure similarity. I. Sugden and N. Francia participated in the blind test as members of Groups 1 and 24, respectively. They were involved in the analysis of the results.\r\nand in writing this paper only after all results were made\r\navailable to participants." article_processing_charge: Yes (in subscription journal) article_type: original author: - first_name: Lily M. full_name: Hunnisett, Lily M. last_name: Hunnisett - first_name: Jonas full_name: Nyman, Jonas last_name: Nyman - first_name: Nicholas full_name: Francia, Nicholas last_name: Francia - first_name: Nathan S. full_name: Abraham, Nathan S. last_name: Abraham - first_name: Claire S. full_name: Adjiman, Claire S. last_name: Adjiman - first_name: Srinivasulu full_name: Aitipamula, Srinivasulu last_name: Aitipamula - first_name: Tamador full_name: Alkhidir, Tamador last_name: Alkhidir - first_name: Mubarak full_name: Almehairbi, Mubarak last_name: Almehairbi - first_name: Andrea full_name: Anelli, Andrea last_name: Anelli - first_name: Dylan M. full_name: Anstine, Dylan M. last_name: Anstine - first_name: John E. full_name: Anthony, John E. last_name: Anthony - first_name: Joseph E. full_name: Arnold, Joseph E. last_name: Arnold - first_name: Faezeh full_name: Bahrami, Faezeh last_name: Bahrami - first_name: Michael A. full_name: Bellucci, Michael A. last_name: Bellucci - first_name: Rajni M. full_name: Bhardwaj, Rajni M. last_name: Bhardwaj - first_name: Imanuel full_name: Bier, Imanuel last_name: Bier - first_name: Joanna A. full_name: Bis, Joanna A. last_name: Bis - first_name: A. Daniel full_name: Boese, A. Daniel last_name: Boese - first_name: David H. full_name: Bowskill, David H. last_name: Bowskill - first_name: James full_name: Bramley, James last_name: Bramley - first_name: Jan Gerit full_name: Brandenburg, Jan Gerit last_name: Brandenburg - first_name: Doris E. full_name: Braun, Doris E. last_name: Braun - first_name: Patrick W. V. full_name: Butler, Patrick W. V. last_name: Butler - first_name: Joseph full_name: Cadden, Joseph last_name: Cadden - first_name: Stephen full_name: Carino, Stephen last_name: Carino - first_name: Eric J. full_name: Chan, Eric J. last_name: Chan - first_name: Chao full_name: Chang, Chao last_name: Chang - first_name: Bingqing full_name: Cheng, Bingqing id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 last_name: Cheng orcid: 0000-0002-3584-9632 - first_name: Sarah M. full_name: Clarke, Sarah M. last_name: Clarke - first_name: Simon J. full_name: Coles, Simon J. last_name: Coles - first_name: Richard I. full_name: Cooper, Richard I. last_name: Cooper - first_name: Ricky full_name: Couch, Ricky last_name: Couch - first_name: Ramon full_name: Cuadrado, Ramon last_name: Cuadrado - first_name: Tom full_name: Darden, Tom last_name: Darden - first_name: Graeme M. full_name: Day, Graeme M. last_name: Day - first_name: Hanno full_name: Dietrich, Hanno last_name: Dietrich - first_name: Yiming full_name: Ding, Yiming last_name: Ding - first_name: Antonio full_name: DiPasquale, Antonio last_name: DiPasquale - first_name: Bhausaheb full_name: Dhokale, Bhausaheb last_name: Dhokale - first_name: Bouke P. full_name: van Eijck, Bouke P. last_name: van Eijck - first_name: Mark R. J. full_name: Elsegood, Mark R. J. last_name: Elsegood - first_name: Dzmitry full_name: Firaha, Dzmitry last_name: Firaha - first_name: Wenbo full_name: Fu, Wenbo last_name: Fu - first_name: Kaori full_name: Fukuzawa, Kaori last_name: Fukuzawa - first_name: Joseph full_name: Glover, Joseph last_name: Glover - first_name: Hitoshi full_name: Goto, Hitoshi last_name: Goto - first_name: Chandler full_name: Greenwell, Chandler last_name: Greenwell - first_name: Rui full_name: Guo, Rui last_name: Guo - first_name: Jürgen full_name: Harter, Jürgen last_name: Harter - first_name: Julian full_name: Helfferich, Julian last_name: Helfferich - first_name: Detlef W. M. full_name: Hofmann, Detlef W. M. last_name: Hofmann - first_name: Johannes full_name: Hoja, Johannes last_name: Hoja - first_name: John full_name: Hone, John last_name: Hone - first_name: Richard full_name: Hong, Richard last_name: Hong - first_name: Geoffrey full_name: Hutchison, Geoffrey last_name: Hutchison - first_name: Yasuhiro full_name: Ikabata, Yasuhiro last_name: Ikabata - first_name: Olexandr full_name: Isayev, Olexandr last_name: Isayev - first_name: Ommair full_name: Ishaque, Ommair last_name: Ishaque - first_name: Varsha full_name: Jain, Varsha last_name: Jain - first_name: Yingdi full_name: Jin, Yingdi last_name: Jin - first_name: Aling full_name: Jing, Aling last_name: Jing - first_name: Erin R. full_name: Johnson, Erin R. last_name: Johnson - first_name: Ian full_name: Jones, Ian last_name: Jones - first_name: K. V. Jovan full_name: Jose, K. V. Jovan last_name: Jose - first_name: Elena A. full_name: Kabova, Elena A. last_name: Kabova - first_name: Adam full_name: Keates, Adam last_name: Keates - first_name: Paul F. full_name: Kelly, Paul F. last_name: Kelly - first_name: Dmitry full_name: Khakimov, Dmitry last_name: Khakimov - first_name: Stefanos full_name: Konstantinopoulos, Stefanos last_name: Konstantinopoulos - first_name: Liudmila N. full_name: Kuleshova, Liudmila N. last_name: Kuleshova - first_name: He full_name: Li, He last_name: Li - first_name: Xiaolu full_name: Lin, Xiaolu last_name: Lin - first_name: Alexander full_name: List, Alexander last_name: List - first_name: Congcong full_name: Liu, Congcong last_name: Liu - first_name: Yifei Michelle full_name: Liu, Yifei Michelle last_name: Liu - first_name: Zenghui full_name: Liu, Zenghui last_name: Liu - first_name: Zhi-Pan full_name: Liu, Zhi-Pan last_name: Liu - first_name: Joseph W. full_name: Lubach, Joseph W. last_name: Lubach - first_name: Noa full_name: Marom, Noa last_name: Marom - first_name: Alexander A. full_name: Maryewski, Alexander A. last_name: Maryewski - first_name: Hiroyuki full_name: Matsui, Hiroyuki last_name: Matsui - first_name: Alessandra full_name: Mattei, Alessandra last_name: Mattei - first_name: R. 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A. full_name: Price, Alastair J. A. last_name: Price - first_name: Louise S. full_name: Price, Louise S. last_name: Price - first_name: Sarah L. full_name: Price, Sarah L. last_name: Price - first_name: Michael R. full_name: Probert, Michael R. last_name: Probert - first_name: Angeles full_name: Pulido, Angeles last_name: Pulido - first_name: Gunjan Rajendra full_name: Ramteke, Gunjan Rajendra last_name: Ramteke - first_name: Atta Ur full_name: Rehman, Atta Ur last_name: Rehman - first_name: Susan M. full_name: Reutzel-Edens, Susan M. last_name: Reutzel-Edens - first_name: Jutta full_name: Rogal, Jutta last_name: Rogal - first_name: Marta J. full_name: Ross, Marta J. last_name: Ross - first_name: Adrian F. full_name: Rumson, Adrian F. last_name: Rumson - first_name: Ghazala full_name: Sadiq, Ghazala last_name: Sadiq - first_name: Zeinab M. full_name: Saeed, Zeinab M. last_name: Saeed - first_name: Alireza full_name: Salimi, Alireza last_name: Salimi - first_name: Matteo full_name: Salvalaglio, Matteo last_name: Salvalaglio - first_name: Leticia full_name: Sanders de Almada, Leticia last_name: Sanders de Almada - first_name: Kiran full_name: Sasikumar, Kiran last_name: Sasikumar - first_name: Sivakumar full_name: Sekharan, Sivakumar last_name: Sekharan - first_name: Cheng full_name: Shang, Cheng last_name: Shang - first_name: Kenneth full_name: Shankland, Kenneth last_name: Shankland - first_name: Kotaro full_name: Shinohara, Kotaro last_name: Shinohara - first_name: Baimei full_name: Shi, Baimei last_name: Shi - first_name: Xuekun full_name: Shi, Xuekun last_name: Shi - first_name: A. Geoffrey full_name: Skillman, A. Geoffrey last_name: Skillman - first_name: Hongxing full_name: Song, Hongxing last_name: Song - first_name: Nina full_name: Strasser, Nina last_name: Strasser - first_name: Jacco full_name: van de Streek, Jacco last_name: van de Streek - first_name: Isaac J. full_name: Sugden, Isaac J. last_name: Sugden - first_name: Guangxu full_name: Sun, Guangxu last_name: Sun - first_name: Krzysztof full_name: Szalewicz, Krzysztof last_name: Szalewicz - first_name: Benjamin I. full_name: Tan, Benjamin I. last_name: Tan - first_name: Lu full_name: Tan, Lu last_name: Tan - first_name: Frank full_name: Tarczynski, Frank last_name: Tarczynski - first_name: Christopher R. full_name: Taylor, Christopher R. last_name: Taylor - first_name: Alexandre full_name: Tkatchenko, Alexandre last_name: Tkatchenko - first_name: Rithwik full_name: Tom, Rithwik last_name: Tom - first_name: Mark E. full_name: Tuckerman, Mark E. last_name: Tuckerman - first_name: Yohei full_name: Utsumi, Yohei last_name: Utsumi - first_name: Leslie full_name: Vogt-Maranto, Leslie last_name: Vogt-Maranto - first_name: Jake full_name: Weatherston, Jake last_name: Weatherston - first_name: Luke J. full_name: Wilkinson, Luke J. last_name: Wilkinson - first_name: Robert D. full_name: Willacy, Robert D. last_name: Willacy - first_name: Lukasz full_name: Wojtas, Lukasz last_name: Wojtas - first_name: Grahame R. full_name: Woollam, Grahame R. last_name: Woollam - first_name: Zhuocen full_name: Yang, Zhuocen last_name: Yang - first_name: Etsuo full_name: Yonemochi, Etsuo last_name: Yonemochi - first_name: Xin full_name: Yue, Xin last_name: Yue - first_name: Qun full_name: Zeng, Qun last_name: Zeng - first_name: Yizu full_name: Zhang, Yizu last_name: Zhang - first_name: Tian full_name: Zhou, Tian last_name: Zhou - first_name: Yunfei full_name: Zhou, Yunfei last_name: Zhou - first_name: Roman full_name: Zubatyuk, Roman last_name: Zubatyuk - first_name: Jason C. full_name: Cole, Jason C. last_name: Cole citation: ama: 'Hunnisett LM, Nyman J, Francia N, et al. The seventh blind test of crystal structure prediction: Structure generation methods. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 2024;80(6):517-547. doi:10.1107/s2052520624007492' apa: 'Hunnisett, L. M., Nyman, J., Francia, N., Abraham, N. S., Adjiman, C. S., Aitipamula, S., … Cole, J. C. (2024). The seventh blind test of crystal structure prediction: Structure generation methods. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. International Union of Crystallography. https://doi.org/10.1107/s2052520624007492' chicago: 'Hunnisett, Lily M., Jonas Nyman, Nicholas Francia, Nathan S. Abraham, Claire S. Adjiman, Srinivasulu Aitipamula, Tamador Alkhidir, et al. “The Seventh Blind Test of Crystal Structure Prediction: Structure Generation Methods.” Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. International Union of Crystallography, 2024. https://doi.org/10.1107/s2052520624007492.' ieee: 'L. M. Hunnisett et al., “The seventh blind test of crystal structure prediction: Structure generation methods,” Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, vol. 80, no. 6. International Union of Crystallography, pp. 517–547, 2024.' ista: 'Hunnisett LM et al. 2024. The seventh blind test of crystal structure prediction: Structure generation methods. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 80(6), 517–547.' mla: 'Hunnisett, Lily M., et al. “The Seventh Blind Test of Crystal Structure Prediction: Structure Generation Methods.” Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, vol. 80, no. 6, International Union of Crystallography, 2024, pp. 517–47, doi:10.1107/s2052520624007492.' short: L.M. Hunnisett, J. Nyman, N. Francia, N.S. Abraham, C.S. Adjiman, S. Aitipamula, T. Alkhidir, M. Almehairbi, A. Anelli, D.M. Anstine, J.E. Anthony, J.E. Arnold, F. Bahrami, M.A. Bellucci, R.M. Bhardwaj, I. Bier, J.A. Bis, A.D. Boese, D.H. Bowskill, J. Bramley, J.G. Brandenburg, D.E. Braun, P.W.V. Butler, J. Cadden, S. Carino, E.J. Chan, C. Chang, B. Cheng, S.M. Clarke, S.J. Coles, R.I. Cooper, R. Couch, R. Cuadrado, T. Darden, G.M. Day, H. Dietrich, Y. Ding, A. DiPasquale, B. Dhokale, B.P. van Eijck, M.R.J. Elsegood, D. Firaha, W. Fu, K. Fukuzawa, J. Glover, H. Goto, C. Greenwell, R. Guo, J. Harter, J. Helfferich, D.W.M. Hofmann, J. Hoja, J. Hone, R. Hong, G. Hutchison, Y. Ikabata, O. Isayev, O. Ishaque, V. Jain, Y. Jin, A. Jing, E.R. Johnson, I. Jones, K.V.J. Jose, E.A. Kabova, A. Keates, P.F. Kelly, D. Khakimov, S. Konstantinopoulos, L.N. Kuleshova, H. Li, X. Lin, A. List, C. Liu, Y.M. Liu, Z. Liu, Z.-P. Liu, J.W. Lubach, N. Marom, A.A. Maryewski, H. Matsui, A. Mattei, R.A. Mayo, J.W. Melkumov, S. Mohamed, Z. Momenzadeh Abardeh, H.S. Muddana, N. Nakayama, K.S. Nayal, M.A. Neumann, R. Nikhar, S. Obata, D. O’Connor, A.R. Oganov, K. Okuwaki, A. Otero-de-la-Roza, C.C. Pantelides, S. Parkin, C.J. Pickard, L. Pilia, T. Pivina, R. Podeszwa, A.J.A. Price, L.S. Price, S.L. Price, M.R. Probert, A. Pulido, G.R. Ramteke, A.U. Rehman, S.M. Reutzel-Edens, J. Rogal, M.J. Ross, A.F. Rumson, G. Sadiq, Z.M. Saeed, A. Salimi, M. Salvalaglio, L. Sanders de Almada, K. Sasikumar, S. Sekharan, C. Shang, K. Shankland, K. Shinohara, B. Shi, X. Shi, A.G. Skillman, H. Song, N. Strasser, J. van de Streek, I.J. Sugden, G. Sun, K. Szalewicz, B.I. Tan, L. Tan, F. Tarczynski, C.R. Taylor, A. Tkatchenko, R. Tom, M.E. Tuckerman, Y. Utsumi, L. Vogt-Maranto, J. Weatherston, L.J. Wilkinson, R.D. Willacy, L. Wojtas, G.R. Woollam, Z. Yang, E. Yonemochi, X. Yue, Q. Zeng, Y. Zhang, T. Zhou, Y. Zhou, R. Zubatyuk, J.C. Cole, Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 80 (2024) 517–547. date_created: 2025-01-29T11:07:36Z date_published: 2024-12-01T00:00:00Z date_updated: 2025-09-09T12:12:31Z day: '01' ddc: - '540' department: - _id: BiCh doi: 10.1107/s2052520624007492 external_id: isi: - '001388840500003' pmid: - '39405196' file: - access_level: open_access checksum: 33b8083e76564cc918182b0b0b2cc023 content_type: application/pdf creator: dernst date_created: 2025-01-29T11:09:48Z date_updated: 2025-01-29T11:09:48Z file_id: '18954' file_name: 2024_ActaCrystallographicaB_Hunnisett.pdf file_size: 10061037 relation: main_file success: 1 file_date_updated: 2025-01-29T11:09:48Z has_accepted_license: '1' intvolume: ' 80' isi: 1 issue: '6' language: - iso: eng month: '12' oa: 1 oa_version: Published Version page: 517-547 pmid: 1 publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials publication_identifier: issn: - 2052-5206 publication_status: published publisher: International Union of Crystallography quality_controlled: '1' scopus_import: '1' status: public title: 'The seventh blind test of crystal structure prediction: Structure generation methods' tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345 volume: 80 year: '2024' ...