An Experiment in Crystal Structure Prediction by Popular Vote

Graeme M. Day, W. D. Sam Motherwell
  • Crystal Growth & Design, September 2006, American Chemical Society (ACS)
  • DOI: 10.1021/cg060313r

Visual prediction of crystal structures

What is it about?

Can the crystal packing of organic molecules be reliably predicted by visual analysis of computer-generated candidate structures? This study tests the ability of experienced crystallographers to pick the observed structure from sets of stable structures that have been generated by computational chemistry methods... With surprising results!

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The following have contributed to this page: Professor Graeme Day