Automated structural analysis techniques are required to accelerate materials research. In this study, we developed an algorithm to automate Rietveld analysis, which is a method for crystal structure refinement using powder diffraction patterns. This algorithm features the repeated generation of a set of initial values, followed by one-shot refinement. Accurate results were obtained without any strategy for the sequence of refinement, as is often used in manual analysis. Implementation and testing of the automated algorithm provided fitting results that were comparable to those of manual analysis, even when inaccurate initial values for structural parameters were input. Moreover, the much shorter time was required for the developed automatic analysis method than for manual analysis. The developed method will likely facilitate the analysis of large amounts of diffraction data, allowing the accumulation of structural data that can enhance the efficacy of materials research.

中文翻译：

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使用Rietveld分析的自动高通量结构细化方法的开发。

需要自动化的结构分析技术来加速材料研究。在这项研究中，我们开发了一种自动进行Rietveld分析的算法，该算法是一种使用粉末衍射图样进行晶体结构细化的方法。该算法的特点是重复生成一组初始值，然后进行一次精确优化。像手动分析中经常使用的那样，无需任何精炼顺序即可获得准确的结果。即使输入了不正确的结构参数初始值，自动化算法的实施和测试也提供了与手动分析相当的拟合结果。而且，开发的自动分析方法比手动分析所需的时间短得多。