Automated analysis of high-resolution transmission electron microscopy (HRTEM) images is increasingly essential for advancing research in organic electronics, where precise characterization of nanoscale crystal structures is crucial for optimizing material properties. This paper introduces an open-source computational framework called GRATEV2.0 (GRaph-based Analysis of TEM), designed for real-time analysis of HRTEM data, with a focus on characterizing complex microstructures in conjugated polymers, illustrated using Poly[N-9'-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)] (PCDTBT), a key material in organic photovoltaics. GRATEV2.0 employs fast, automated image processing algorithms, enabling rapid extraction of structural features like d-spacing, orientation, and crystal shape metrics. Gaussian process optimization rapidly identifies the user-defined parameters in the approach, reducing the need for manual parameter tuning and thus enhancing reproducibility and usability. Additionally, GRATEV2.0 is compatible with high-performance computing (HPC) environments, allowing for efficient, large-scale data processing at near real-time speeds. A unique feature of GRATEV2.0 is a Wasserstein distance-based stopping criterion, which optimizes data collection by determining when further sampling no longer adds statistically significant information. This capability optimizes the amount of time the TEM facility is used while ensuring data adequacy for in-depth analysis. Open-source and tested on a substantial PCDTBT dataset, this tool offers a powerful, robust, and accessible solution for high-throughput material characterization in organic electronics.

翻译：高分辨透射电子显微镜（HRTEM）图像的自动化分析对于推动有机电子学研究日益重要，其中纳米尺度晶体结构的精确表征对于优化材料性能至关重要。本文介绍了一个名为 GRATEV2.0（基于图的 TEM 分析）的开源计算框架，专为 HRTEM 数据的实时分析而设计，重点在于表征共轭聚合物中的复杂微观结构，并以有机光伏关键材料 Poly[N-9'-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)]（PCDTBT）为例进行说明。GRATEV2.0 采用快速、自动化的图像处理算法，能够快速提取诸如晶面间距、取向和晶体形状度量等结构特征。高斯过程优化能快速识别方法中用户定义的参数，减少手动参数调整的需求，从而提高了可重复性和易用性。此外，GRATEV2.0 兼容高性能计算（HPC）环境，支持以接近实时的速度进行高效的大规模数据处理。GRATEV2.0 的一个独特功能是基于 Wasserstein 距离的停止准则，它通过判断何时进一步采样不再增加统计上显著的信息来优化数据收集。此功能优化了 TEM 设备的使用时间，同时确保了数据足以进行深入分析。该工具是开源的，并在大量 PCDTBT 数据集上进行了测试，为有机电子学中的高通量材料表征提供了一个强大、稳健且易于使用的解决方案。