Combining AI and automation towards the prediction of crystal structure landscapes

Discovery of crystal structures is often a challenging and time consuming process. The combination of crystal structure prediction (CSP) with high-throughput (HT) crystallization screening methods greatly accelerates the identification and selection of structures with desirable physical properties. While CSP provides valuable insights into a molecule’s structural preferences, HT rapidly evaluates hundreds of different crystallisation conditions. Such protocols have for example been used to search for polymorphs of interest. Prof. Andrew Cooper from the Materials Innovation Factory and University of Liverpool describes the state-of-the-art derived from their most recent works on the subject.

Prof. Andrew Cooper is Professor of Chemistry at the University of Liverpool, a Fellow of the Royal Society and was awarded the Hughes Medal in 2019. 


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27 May, 2021