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A new method for comparing crystal structures with data from X-ray diffraction experiments

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.

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.

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The following have contributed to this page:
Alberto Otero de la Roza
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