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An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures

机译：晶格能量最小化对分子有机晶体结构预测的评估

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Lattice energy searches for theoretical low-energy crystal forms are presented for 50 small organic molecules,and we compare the experimentally observed crystal forms to these lists of hypothetical polymorphs.For each known crystal,the relative stability is calculated with respect to the global minimum energy structure,and we determine the number of unobserved structures lower in energy than the experimental form.The distributions of these relative energies and their rankings in the predicted lists are used to determine the efficacy of lattice energy minimization in crystal structure prediction.Although a simple form for the interaction energies has been used,the calculations produce almost a third of the known crystals as the global minimum in energy,and approximately a half of the known structures are within 1 kJ/mol of the global minimum.Molecules with no hydrogen-bonding capacity are most likely to be found close to the global minimum in lattice energy,while increasing the number of possible hydrogen-bond donor-acceptor combinations leads to less reliable predictions.
机译：给出了针对50个小的有机分子的理论低能晶体形式的晶格能量搜索，并且我们将实验观察到的晶体形式与这些假设的多晶型物列表进行了比较。对于每个已知晶体，相对于全局最小能量计算相对稳定性结构，我们确定了能量低于实验形式的未观察结构的数量。这些相对能量的分布及其在预测列表中的排名用于确定晶格能量最小化在晶体结构预测中的功效。由于使用了相互作用能，计算得出了将近三分之一的已知晶体作为能量的全局最小值，并且大约一半的已知结构在全局最小值的1 kJ / mol以内。在增加晶格能量的同时，最有可能发现其容量接近于全球最小能量。如果可能的氢键供体-受体组合导致较不可靠的预测。

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