3don MSN
Machine learning workflow enables faster, more reliable organic crystal structure prediction
Prediction of crystal structures of organic molecules is a critical task in many industries, especially in pharmaceuticals and design of functional materials. In pharmaceuticals, crystal structures ...
a. Schematic diagram of aggregate structure in NaCl crystal. b. Schematic diagram of chemical structure in zwitterionic aggregate. c. Visualization of the inter- and intramolecular motion in ...
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