Detailed Record


The seventh blind test of crystal structure prediction: structure generation methods


Abstract 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.
Authors Lily M. Hunnisett ORCID , Jonas Nyman ORCID , Nicholas Francia ORCID , Nathan S. Abraham ORCID , Claire S. Adjiman ORCID , Srinivasulu Aitipamula ORCID , Tamador Alkhidir ORCID , Mubarak Almehairbi ORCID , Andrea Anelli ORCID , Dylan M. Anstine ORCID , John E. Anthony ORCID , Joseph E. Arnold ORCID , Faezeh Bahrami , Michael A. Bellucci ORCID , Rajni M. Bhardwaj ORCID , Imanuel Bier ORCID , J.A. Bis ORCID , A. Daniel Boese ORCID , David Bowskill ORCID , James Bramley ORCID , Jan Gerit Brandenburg ORCID , Doris E. Braun ORCID , Patrick W. V. Butler ORCID , Joseph Cadden ORCID , Stephen A. R. Carino , Eric J. Chan ORCID , Chao Chang ORCID , Bingqing Cheng ORCID , S. Clarke , Simon J. Coles ORCID , Richard I. Cooper ORCID , Ricky Wayne Couch , Raúl Cuadrado‐Matías ORCID , Tom Darden , Graeme M. Day ORCID , H. Dietrich ORCID , Yiming Ding , Antonio G. DiPasquale ORCID , Bhausaheb Dhokale University of WyomingORCID , Bouke P. van Eijck , M.R.J. Elsegood ORCID , Dzmitry S. Firaha ORCID , Wenbo Fu ORCID , Kaori Fukuzawa ORCID , Joseph Glover ORCID , Midori Goto ORCID , Chandler Greenwell ORCID , Guo Rui ORCID , J. A. Harter ORCID , Julian Helfferich , Detlef W. M. Hofmann , Johannes Hoja ORCID , John Hone ORCID , Richard S. Hong ORCID , Geoffrey Hutchison ORCID , Yasuhiro Ikabata ORCID , Olexandr Isayev ORCID , Ommair Ishaque ORCID , Varsha Jain ORCID , Yingdi Jin , Aling Jing , Erin R. Johnson ORCID , Ian M. Jones ORCID , K. V. Jovan Jose ORCID , Elena A. Kabova ORCID , Adam C. Keates , Paul F. Kelly ORCID , Dmitry V. Khakimov ORCID , Stefanos Konstantinopoulos , L. N. Kuleshova ORCID , He Li ORCID , Xiaolu Lin ORCID , Alexander List ORCID , Congcong Liu , Yifei Michelle Liu ORCID , Zenghui Liu ORCID , Zhi‐Pan Liu ORCID , Joseph W. Lubach ORCID , Noa Marom ORCID , Alexander A. Maryewski ORCID , Hiroyuki Matsui ORCID , Alessandra Mattei ORCID , R. Alex Mayo , John W. Melkumov ORCID , Sharmarke Mohamed ORCID , Zahrasadat Momenzadeh Abardeh ORCID , Hari S. Muddana ORCID , Naofumi Nakayama ORCID , Kamal Singh Nayal , Marcus A. Neumann ORCID , Rahul Nikhar ORCID , Shigeaki Obata ORCID , Dana O’Connor ORCID , Artem R. Oganov ORCID , Koji Okuwaki ORCID , Alberto Otero‐de‐la‐Roza ORCID , Constantinos C. Pantelides ORCID , S. Parkin ORCID , Chris J. Pickard ORCID , Luca Pilia ORCID
Journal Info Wiley | Acta Crystallographica Section B Structural Science Crystal Engineering and Materials , vol: 80 , iss: 6
Publication Date 12/1/2024
ISSN 2052-5192
TypeKeyword Image article
Open Access hybrid Hybrid Access
DOI https://doi.org/10.1107/s2052520624007492
KeywordsKeyword Image Crystal Structure Prediction (Score: 0.7958703) , Cocrystal (Score: 0.789294) , Powder Diffraction (Score: 0.5735256) , Crystal (programming language) (Score: 0.50207186) , Rietveld Refinement (Score: 0.4693863)