An Experiment in Crystal Structure Prediction by Popular Vote
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https://figshare.com/articles/dataset/An_Experiment_in_Crystal_Structure_Prediction_by_Popular_Vote/3060658
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资源简介:
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.
创建时间:
2006-09-06



