{"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","OA_type":"hybrid","abstract":[{"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.","lang":"eng"}],"_id":"18952","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.","file_date_updated":"2025-01-29T11:09:48Z","article_processing_charge":"Yes (in subscription journal)","author":[{"full_name":"Hunnisett, Lily M.","first_name":"Lily M.","last_name":"Hunnisett"},{"full_name":"Nyman, Jonas","last_name":"Nyman","first_name":"Jonas"},{"first_name":"Nicholas","last_name":"Francia","full_name":"Francia, Nicholas"},{"last_name":"Abraham","first_name":"Nathan S.","full_name":"Abraham, Nathan S."},{"first_name":"Claire S.","last_name":"Adjiman","full_name":"Adjiman, Claire S."},{"full_name":"Aitipamula, Srinivasulu","last_name":"Aitipamula","first_name":"Srinivasulu"},{"full_name":"Alkhidir, Tamador","last_name":"Alkhidir","first_name":"Tamador"},{"first_name":"Mubarak","last_name":"Almehairbi","full_name":"Almehairbi, Mubarak"},{"last_name":"Anelli","first_name":"Andrea","full_name":"Anelli, Andrea"},{"first_name":"Dylan M.","last_name":"Anstine","full_name":"Anstine, Dylan M."},{"full_name":"Anthony, John E.","last_name":"Anthony","first_name":"John E."},{"full_name":"Arnold, Joseph E.","last_name":"Arnold","first_name":"Joseph E."},{"full_name":"Bahrami, Faezeh","last_name":"Bahrami","first_name":"Faezeh"},{"full_name":"Bellucci, Michael A.","first_name":"Michael A.","last_name":"Bellucci"},{"full_name":"Bhardwaj, Rajni M.","last_name":"Bhardwaj","first_name":"Rajni M."},{"first_name":"Imanuel","last_name":"Bier","full_name":"Bier, Imanuel"},{"full_name":"Bis, Joanna A.","last_name":"Bis","first_name":"Joanna A."},{"last_name":"Boese","first_name":"A. 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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.","mla":"Hunnisett, Lily M., et al. “The Seventh Blind Test of Crystal Structure Prediction: Structure Generation Methods.” <i>Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials</i>, vol. 80, no. 6, International Union of Crystallography, 2024, pp. 517–47, doi:<a href=\"https://doi.org/10.1107/s2052520624007492\">10.1107/s2052520624007492</a>.","ama":"Hunnisett LM, Nyman J, Francia N, et al. The seventh blind test of crystal structure prediction: Structure generation methods. <i>Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials</i>. 2024;80(6):517-547. doi:<a href=\"https://doi.org/10.1107/s2052520624007492\">10.1107/s2052520624007492</a>","ieee":"L. M. Hunnisett <i>et al.</i>, “The seventh blind test of crystal structure prediction: Structure generation methods,” <i>Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials</i>, vol. 80, no. 6. International Union of Crystallography, pp. 517–547, 2024.","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.” <i>Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials</i>. International Union of Crystallography, 2024. <a href=\"https://doi.org/10.1107/s2052520624007492\">https://doi.org/10.1107/s2052520624007492</a>.","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.","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. <i>Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials</i>. International Union of Crystallography. <a href=\"https://doi.org/10.1107/s2052520624007492\">https://doi.org/10.1107/s2052520624007492</a>"},"ddc":["540"],"tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"article_type":"original","license":"https://creativecommons.org/licenses/by/4.0/","page":"517-547","day":"01","type":"journal_article","language":[{"iso":"eng"}],"publication_status":"published","volume":80,"doi":"10.1107/s2052520624007492","date_published":"2024-12-01T00:00:00Z","month":"12","issue":"6","file":[{"date_created":"2025-01-29T11:09:48Z","file_name":"2024_ActaCrystallographicaB_Hunnisett.pdf","file_id":"18954","relation":"main_file","content_type":"application/pdf","creator":"dernst","access_level":"open_access","checksum":"33b8083e76564cc918182b0b0b2cc023","success":1,"date_updated":"2025-01-29T11:09:48Z","file_size":10061037}],"publication":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","date_created":"2025-01-29T11:07:36Z","intvolume":"        80","quality_controlled":"1","oa_version":"Published Version","scopus_import":"1","department":[{"_id":"BiCh"}],"has_accepted_license":"1","date_updated":"2025-01-29T11:14:00Z","title":"The seventh blind test of crystal structure prediction: Structure generation methods","status":"public","oa":1,"year":"2024","publisher":"International Union of Crystallography"}