An Experiment in Crystal Structure Prediction by Popular Vote

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.

在一场国际晶体学学术会议开展的一项实验中，研究人员对「通过目视筛查，从计算机生成的低能量候选晶体结构列表中识别小分子晶体结构」的能力进行了测试。本次实验得到了出人意料的结果：针对本次实验纳入的两种小分子，实验观测到的晶体结构在五组候选方案中认可度最低，这使得人们对「晶体学直觉作为晶体结构预测中计算方法补充手段」的可靠性产生了质疑。