Hunnisett, Lily M;
Nyman, Jonas;
Francia, Nicholas;
Abraham, Nathan S;
Adjiman, Claire S;
Aitipamula, Srinivasulu;
Alkhidir, Tamador;
... Cole, Jason C; + view all
(2024)
The seventh blind test of crystal structure prediction: structure generation methods.
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
, 80
(6)
10.1107/S2052520624007492.
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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.
| Type: | Article |
|---|---|
| Title: | The seventh blind test of crystal structure prediction: structure generation methods |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1107/S2052520624007492 |
| Publisher version: | https://doi.org/10.1107/S2052520624007492 |
| Language: | English |
| Additional information: | Published under a CC BY 4.0 licence |
| Keywords: | Cambridge Structural Database, blind test, crystal structure prediction, lattice energy, polymorphism |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10198614 |
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