Crystal Structure Prediction Software Preview. CSD-Theory: View and Analyse CSP Landscapes

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September 5, 2023

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  • CSD-Theory web is used to organize, view, search and analyse crystal structure prediction (CSP) landscapes. Dr Pete Wood from the Cambridge Crystallographic Data Centre shows us how. First we search for a crystal structure, then view the predicted structure alone and within its CSP landscape. We also graph and analyse the crystal structure prediction landscape in 2D and 3D graphs in-browser, to understand the CSP landscape better. Finally, we generate an automatic report on the crystal structure prediction landscape in a simple Microsoft Word format, to share with a wider project team. 00:45 view crystal structure prediction landscape in web browser 01:10 automatically match experimental and predicted crystal structure results 01:43 plot a CSP landscape in 3D in web browser 02:34 automatically generate a written report on your crystal structure prediction landscape Learn more about CSD-Theory web to display, search and manage your crystal structure prediction results here: https://www.ccdc.cam.ac.uk/solutions/software/csd-theory/csd-theory-web/ Follow us for the latest structural science news and tips Twitter: @ccdc_cambridge LinkedIn: CCDC - The Cambridge Crystallographic Data Centre

    Chemistry

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