Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. II. Smoothed intramolecular potentials.
Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. II. Smoothed intramolecular potentials.
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晶体结构从头生成中准确有效地表示分子内能量。
DOI：
10.1107/s2052520619005778
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发表时间：
2019
期刊：
影响因子：
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通讯作者：
Pantelides,ConstantinosC
中科院分区：
文献类型：
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作者：
Sugden,IsaacJ;Adjiman,ClaireS;Pantelides,ConstantinosC
将晶体结构预测 (CSP) 应用于工业相关分子需要处理越来越大且灵活的化合物。提出了分子柔性对晶格能影响的修订模型，消除了早期模型中存在的不连续性和不可微性（Sugden 等人，2016），以提高 CSP 的性能。该方法基于计算局部模型加权平均值的概念，并已在 CrystalPredictor 代码中实现。通过对早期文献中研究的几种化合物的比较研究表明，这种新模型可以大大减少计算量（高达 65%）并显着提高可靠性。该方法首次进一步应用于研究氟芬那酸 Z' = 1 结构的计算多晶型景观，从而在合理的计算时间内成功鉴定了所有三种实验解析的多晶型物。
The application of crystal structure prediction (CSP) to industrially relevant molecules requires the handling of increasingly large and flexible compounds. A revised model for the effect of molecular flexibility on the lattice energy that removes the discontinuities and non-differentiabilities present in earlier models (Sugden et al., 2016), with a view to improving the performance of CSP is presented. The approach is based on the concept of computing a weighted average of local models, and has been implemented within the CrystalPredictor code. Through the comparative investigation of several compounds studied in earlier literature, it is shown that this new model results in large reductions in computational effort (of up to 65%) and in significant increases in reliability. The approach is further applied to investigate, for the first time, the computational polymorphic landscape of flufenamic acid for Z′ = 1 structures, resulting in the successful identification of all three experimentally resolved polymorphs within reasonable computational time.