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Progress in crystal structure prediction

机译：晶体结构预测的进展

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摘要

The results of the application of a density functional theory method incorporating dispersive corrections in the 2010 crystal structure prediction blind test are reported. The method correctly predicted four out of the six experimental structures. Three of the four correct predictions were found to have the lowest lattice energy of any crystal structure for that molecule. The experimental crystal structures for all six compounds were found during the structure generation phase of the simulations, indicating that the tailor-made force fields used for screening structures were valid and that the structure generation engine, which combines a Monte Carlo parallel tempering algorithm with an efficient lattice energy minimiser, was working effectively. For the three compounds for which the experimental crystal structures did not correspond to the lowest energy structures found, the method for calculating the lattice energy needs to be further refined or there may be other polymorphs that have not yet been found experimentally.
机译：报告了在2010年晶体结构预测盲测中应用色散校正的密度泛函理论方法的结果。该方法可以正确预测六个实验结构中的四个。四个正确的预测中的三个被发现具有该分子的任何晶体结构中最低的晶格能。在模拟的结构生成阶段发现了所有六种化合物的实验晶体结构，这表明用于筛选结构的量身定制的力场是有效的，并且结构生成引擎将蒙特卡洛平行回火算法与有效的晶格能量最小化器，正在有效地工作。对于三种化合物，其实验晶体结构不符合所发现的最低能量结构，因此需要进一步完善计算晶格能量的方法，或者可能还没有通过实验发现其他多晶型物。

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