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An experiment in crystal structure prediction by popular vote

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  • Qd Chemistry
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  • Computer Science

Abstract

The ability to identify the crystal structures of small molecules by visual inspection, given a list of computer-generated low-energy possibilities, has been tested in an experiment conducted at an international crystallographic conference. The surprising result of the test was that the experimentally observed crystal structures were the least popular of five choices for the two molecules included in the test, casting doubt on the reliability of crystallographic intuition as a complement to computational methods in crystal structure prediction.

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