Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024

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

СтатьяНазвание и аннотация: Перевод в очереди

Обработка статьи · этапы, ошибки и управление

Загрузка состояния…

История · было → стало

Состояние обновляется каждые 5 секунд, пока блок открыт. Процент показывается только там, где известен объём работы. Пауза останавливает продолжение этапа; текущий запрос к источнику может завершиться.

Hunnisett Lily M, Nyman Jonas, Francia Nicholas, Abraham Nathan S, Adjiman Claire S, Aitipamula Srinivasulu, Alkhidir Tamador, Almehairbi Mubarak, Anelli Andrea, Anstine Dylan M, Anthony John E, Arnold Joseph E, Bahrami Faezeh, Bellucci Michael A, Bhardwaj Rajni M, Bier Imanuel, Bis Joanna A, Boese A Daniel, Bowskill David H, Bramley James, Brandenburg Jan Gerit, Braun Doris E, Butler Patrick W V, Cadden Joseph, Carino Stephen, Chan Eric J, Chang Chao, Cheng Bingqing, Clarke Sarah M, Coles Simon J, Cooper Richard I, Couch Ricky, Cuadrado Ramon, Darden Tom, Day Graeme M, Dietrich Hanno, Ding Yiming, DiPasquale Antonio, Dhokale Bhausaheb, van Eijck Bouke P, Elsegood Mark R J, Firaha Dzmitry, Fu Wenbo, Fukuzawa Kaori, Glover Joseph, Goto Hitoshi, Greenwell Chandler, Guo Rui, Harter Jürgen, Helfferich Julian, Hofmann Detlef W M, Hoja Johannes, Hone John, Hong Richard, Hutchison Geoffrey, Ikabata Yasuhiro, Isayev Olexandr, Ishaque Ommair, Jain Varsha, Jin Yingdi, Jing Aling, Johnson Erin R, Jones Ian, Jose K V Jovan, Kabova Elena A, Keates Adam, Kelly Paul F, Khakimov Dmitry, Konstantinopoulos Stefanos, Kuleshova Liudmila N, Li He, Lin Xiaolu, List Alexander, Liu Congcong, Liu Yifei Michelle, Liu Zenghui, Liu Zhi Pan, Lubach Joseph W, Marom Noa, Maryewski Alexander A, Matsui Hiroyuki, Mattei Alessandra, Mayo R Alex, Melkumov John W, Mohamed Sharmarke, Momenzadeh Abardeh Zahrasadat, Muddana Hari S, Nakayama Naofumi, Nayal Kamal Singh, Neumann Marcus A, Nikhar Rahul, Obata Shigeaki, O'Connor Dana, Oganov Artem R, Okuwaki Koji, Otero-de-la-Roza Alberto, Pantelides Constantinos C, Parkin Sean, Pickard Chris J, Pilia Luca, Pivina Tatyana, Podeszwa Rafał, Price Alastair J A, Price Louise S, Price Sarah L, Probert Michael R, Pulido Angeles, Ramteke Gunjan Rajendra, Rehman Atta Ur, Reutzel-Edens Susan M, Rogal Jutta, Ross Marta J, Rumson Adrian F, Sadiq Ghazala, Saeed Zeinab M, Salimi Alireza, Salvalaglio Matteo, Sanders de Almada Leticia, Sasikumar Kiran, Sekharan Sivakumar, Shang Cheng, Shankland Kenneth, Shinohara Kotaro, Shi Baimei, Shi Xuekun, Skillman A Geoffrey, Song Hongxing, Strasser Nina, van de Streek Jacco, Sugden Isaac J, Sun Guangxu, Szalewicz Krzysztof, Tan Benjamin I, Tan Lu, Tarczynski Frank, Taylor Christopher R, Tkatchenko Alexandre, Tom Rithwik, Tuckerman Mark E, Utsumi Yohei, Vogt-Maranto Leslie, Weatherston Jake, Wilkinson Luke J, Willacy Robert D, Wojtas Lukasz, Woollam Grahame R, Yang Zhuocen, Yonemochi Etsuo, Yue Xin, Zeng Qun, Zhang Yizu, Zhou Tian, Zhou Yunfei, Zubatyuk Roman, Cole Jason C

Аннотация

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.

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

Ошибки и ограничения

Аннотация