The seventh blind test of crystal structure prediction: structure ranking methods
Status Publisher Jazyk angličtina Země Anglie, Velká Británie Médium print-electronic
Typ dokumentu časopisecké články
PubMed
39418598
PubMed Central
PMC11789160
DOI
10.1107/s2052520624008679
PII: S2052520624008679
Knihovny.cz E-zdroje
- Klíčová slova
- Cambridge Structural Database, blind test, crystal structure prediction, lattice energy, polymorphism,
- Publikační typ
- časopisecké články MeSH
A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol-1 at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.
AbbVie Inc Research and Development 1 N Waukegan Road North Chicago IL 60064 USA
Avant garde Materials Simulation Alte Strasse 2 79249 Merzhausen Germany
Catalent Pharma Solutions 160 Pharma Drive Morrisville NC 27560 USA
Chemistry Department Loughborough University Loughborough LE11 3TU UK
Department of Chemistry Carnegie Mellon University 4400 5th Avenue Pittsburgh PA 15213 USA
Department of Chemistry Dalhousie University 6274 Coburg Road Dalhousie Halifax Canada
Department of Chemistry New York University New York NY 10003 USA
Department of Chemistry University College London 20 Gordon Street London WC1H 0AJ UK
Department of Chemistry University of California Riverside CA 92521 USA
Department of Chemistry University of Graz Heinrichstrasse 28 Graz Austria
Department of Chemistry University of Kentucky Lexington KY 40506 USA
Department of Chemistry University of Oxford 12 Mansfield Road Oxford OX1 3TA UK
Department of Physics and Astronomy University of Delaware Newark DE 19716 USA
Department of Physics and Materials Science University of Luxembourg 1511 Luxembourg City Luxembourg
Genentech Inc 1 DNA Way South San Francisco CA 94080 USA
Graduate School of Pharmaceutical Sciences Osaka University 1 6 Yamadaoka Suita Osaka 656 0871 Japan
Institute of Chemistry University of Silesia in Katowice Szkolna 9 40 006 Katowice Poland
Novartis Pharma AG Basel 4002 Switzerland
OpenEye Scientific Software 9 Bisbee Court Santa Fe NM 87508 USA
Ruđer Bošković Institute Bijenička cesta 54 Zagreb CroatiaCroatia
School of Chemistry University of Southampton Southampton SO17 1BJ UK
School of Natural and Environmental Sciences Newcastle University Kings Road Newcastle NE1 7RU UK
School of Pharmacy University of Reading Whiteknights Reading RG6 6AD UK
Skolkovo Institute of Science and Technology Bolshoy Boulevard 30 121205 Moscow Russia
Syngenta Ltd Jealott's Hill International Research Station Berkshire RG42 6EY UK
The Cambridge Crystallographic Data Centre 12 Union Road Cambridge CB2 1EZ UK
University of Innsbruck Institute of Pharmacy Innrain 52c A 6020 Innsbruck Austria
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