A test of crystal structure prediction of small organic molecules
A test of crystal structure prediction of small organic molecules
复制标题
DOI：
10.1107/s0108768100004584
复制
发表时间：
2000-08-01
影响因子：
1.9
通讯作者：
Williams, DE
中科院分区：
文献类型：
--
作者：
Lommerse, JPM;Motherwell, WDS;Williams, DE
1999年5月，在剑桥晶体学数据中心举办了一个合作讲习班，以测试目前可用的晶体结构预测方法在仅给出有机化合物的原子连接性时的表现。对选择的四种化合物进行了盲法试验，并使用了代表目前可用的主要计算机程序的各种方法。有11名参与者被允许为每个化合物提出最多三个结构。没有一个程序能给出一贯可靠的结果。然而，七个建议的结构接近实验，并被归类为“正确的”。一个化合物发生在两个多晶型，但只有一个形式被正确预测之间的计算结构。基于晶格能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）内发现许多结构。力场方法和参数化的精细细节影响每个方法内的能量排名。然而，本方法可用于提供一组结构作为给定分子结构的可能多晶型物。
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.