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首页> 外文期刊>Crystallography reports >Structure Analysis by Reduced Data. IV. IEM-a New Program for Refinement of Structure Models of Crystals
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Structure Analysis by Reduced Data. IV. IEM-a New Program for Refinement of Structure Models of Crystals

机译：通过精简数据进行结构分析。 IV。 IEM-完善晶体结构模型的新程序

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摘要

A new program for the refinement of models of atomic structures by the X-ray, neutron, and electron diffraction data has been described. The program is based on a special form of the goal function including the term responsible for minimizing the difference between the normalized measurements [the interexperimental minimization (IEM) method] and the adaptive nonlinear algorithm of minimization based on the Lavrent'ev-Levenberg-Marquardt regularization. As a result, it became possible to determine a new solution to the problem different from that obtained by the classical least squares method. To a large extent, the program allows one to overcome the effect of parameter correlations on the procedure of refinement and the results obtained. The test of the program on 17 experimental data sets showed the fast and stable convergence in all the cases. Under the identical initial conditions, the new program provided lower reliability factors for most of the crystals studied.
机译：已经描述了通过X射线，中子和电子衍射数据完善原子结构模型的新程序。该程序基于目标函数的一种特殊形式，包括负责最小化标准化度量之间的差异的术语（实验间最小化（IEM）方法）和基于Lavrent'ev-Levenberg-Marquardt的自适应非线性最小化算法正则化。结果，有可能确定与经典最小二乘法所获得的问题不同的新解决方案。该程序在很大程度上允许克服参数相关性对优化过程和所得结果的影响。在17个实验数据集上对该程序进行的测试表明，在所有情况下都可以快速，稳定地收敛。在相同的初始条件下，新程序为大多数研究的晶体提供了较低的可靠性因子。

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