What is it about?
Crystal structure prediction (CSP) is a method for predicting the crystal structure of a molecule from its diagram. This new method allows comparing and validating the structures generated by CSP with experimental X-ray diffraction data.
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Why is it important?
Most of the time, we do not know if the output of a CSP protocol is the experimentally observed crystal structure. If experimental X-ray diffraction data is available, the new method allows us to confirm (or discard) structure candidates from CSP by comparing against the experimental pattern.
Perspectives
I hope the article will help also in the elucidation of the crystal structures of inorganic compounds at high pressure, where it is often difficult to carry out experimental structure determinations.
Alberto Otero de la Roza
Universidad de Oviedo
Read the Original
This page is a summary of: Powder-diffraction-based structural comparison for crystal structure prediction without prior indexing, Journal of Applied Crystallography, August 2024, International Union of Crystallography,
DOI: 10.1107/s1600576724007489.
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