Lommerse J P, Motherwell W D, Ammon H L, Dunitz J D, Gavezzotti A, Hofmann D W, Leusen F J, Mooij W T, Price S L, Schweizer B, Schmidt M U, Verwer P, Williams D E
Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England, UK.
Acta Crystallogr B. 2000 Aug;56(Pt 4):697-714. doi: 10.1107/s0108768100004584.
A collaborative workshop was held in May 1999 at the Cambridge Crystallographic Data Centre to test how well currently available methods of crystal structure prediction perform when given only the atomic connectivity for an organic compound. A blind test was conducted on a selection of four compounds and a wide range of methodologies representing, the principal computer programs currently available were used. There were 11 participants who were allowed to propose at most three structures for each compound. No program gave consistently reliable results. However, seven proposed structures were close to an experimental one and were classified as "correct". One compound occurred in two polymorphs, but only one form was predicted correctly among the calculated structures. The basic problem with lattice energy based methods of crystal structure prediction is that many structures are found within a few kJ mol(-1) of the global minimum. The fine detail of the force-field methodology and parametrization influences the energy ranking within each method. Nevertheless, present methods may be useful in providing a set of structures as possible polymorphs for a given molecular structure.
1999年5月，在剑桥晶体学数据中心举办了一次协作研讨会，目的是测试在仅给出有机化合物的原子连接性时，当前可用的晶体结构预测方法的表现如何。对四种化合物进行了一次盲测，并使用了代表当前可用主要计算机程序的广泛方法。有11名参与者，允许他们为每种化合物最多提出三种结构。没有一个程序能始终给出可靠的结果。然而，有七种提出的结构与实验结构相近，被归类为“正确”。一种化合物存在两种多晶型，但在计算出的结构中只有一种晶型被正确预测。基于晶格能量的晶体结构预测方法的基本问题是，在全局最小值的几kJ mol(-1)范围内会发现许多结构。力场方法和参数化的精细细节会影响每种方法内的能量排序。尽管如此，目前的方法可能有助于为给定的分子结构提供一组可能的多晶型结构。
