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Chemical Science|February 12, 2025
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva, et al.Chemical Science|February 6, 2025
Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin, et al.Nature|November 8, 2023
Predicting crystal form stability under real-world conditionsDzmitry Firaha, Yifei Michelle Liu, Jacco van de Streek, et al.Science (New York, N.Y.)|March 26, 2016
Reproducibility in density functional theory calculations of solidsKurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, et al.Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials|August 4, 2016
Report on the sixth blind test of organic crystal structure prediction methodsAnthony M Reilly, Richard I Cooper, Claire S Adjiman, et al.Journal of Chemical Information and Modeling|February 26, 2026
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery DataHugo MacDermott-Opeskin, Jenke Scheen, Cas Wognum, et al.Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials|October 17, 2024
The seventh blind test of crystal structure prediction: structure ranking methodsLily M Hunnisett, Nicholas Francia, Jonas Nyman, et al.Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials|October 15, 2024
The seventh blind test of crystal structure prediction: structure generation methodsLily M Hunnisett, Jonas Nyman, Nicholas Francia, et al.The Journal of Chemical Physics|September 2, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageEvgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, et al.Pageof 21