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