Loughborough University
Browse

Supplementary information files for "The seventh blind test of crystal structure prediction: structure generation methods"

dataset
posted on 2025-05-06, 12:52 authored by Lily M Hunnisett, Jonas Nyman, Nicholas Francia, Nathan S Abraham, Claire S Adjiman, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M Anstine, John E Anthony, Joseph E Arnold, Faezeh Bahrami, Michael A Bellucci, Rajni M Bhardwaj, Imanuel Bier, Joanna A Bis, A Daniel Boese, David H Bowskill, James Bramley, Jan Gerit Brandenburg, Doris E Braun, Patrick WV Butler, Joseph Cadden, Stephen Carino, Eric J Chan, Chao Chang, Bingqing Cheng, Sarah M Clarke, Simon J Coles, Richard I Cooper, Ricky Couch, Ramon Cuadrado, Tom Darden, Graeme M Day, Hanno Dietrich, Yiming Ding, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P van Eijck, Mark ElsegoodMark Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Joseph Glover, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Detlef WM Hofmann, Johannes Hoja, John Hone, Richard Hong, Geoffrey Hutchison, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R Johnson, Ian Jones, KV Jovan Jose, Elena A Kabova, Adam Keates, Paul KellyPaul Kelly, Dmitry Khakimov, Stefanos Konstantinopoulos, Liudmila N Kuleshova, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Zhi-Pan Liu, Joseph W Lubach, Noa Marom, Alexander A Maryewski, Hiroyuki Matsui, Alessandra Mattei, R Alex Mayo, John W Melkumov, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A Neumann, Rahul Nikhar, Shigeaki Obata, Dana O'Connor, Artem R Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Constantinos C Pantelides, Sean Parkin, Chris J Pickard, Luke WilkinsonLuke Wilkinson

Supplementary files for article "The seventh blind test of crystal structure prediction: structure generation methods"

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.

(Please refer to https://hdl.handle.net/2134/27979856.v1 for full list of Authors)

© The Author(s), CC BY 4.0

Funding

Molecular Systems Engineering of High-Value Structured and Formulated Products

Engineering and Physical Sciences Research Council

Find out more...

The molecular frontier: extending the boundaries of process design

Engineering and Physical Sciences Research Council

Find out more...

Support for the UKCP consortium

Engineering and Physical Sciences Research Council

Find out more...

Tier 2 Hub in Materials and Molecular Modelling

Engineering and Physical Sciences Research Council

Find out more...

DTP 2020-2021 Imperial College London

Engineering and Physical Sciences Research Council

Find out more...

EPCC Tier 2 HPC Service

Engineering and Physical Sciences Research Council

Find out more...

The Materials and Molecular Modelling Hub

Engineering and Physical Sciences Research Council

Find out more...

HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM

Engineering and Physical Sciences Research Council

Find out more...

High Throughput Modelling of Molecular Crystals Out of Equilibrium (ht-MATTER)

UK Research and Innovation

Find out more...

Introducing heterogeneous HPC solutions to UK's MMM community

UK Research and Innovation

Find out more...

History

School

  • Science

Usage metrics

    Chemistry

    Licence

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC