Automated and real-time structure solution using 3D electron diffraction

Three-dimensional electron diffraction (3D ED) has emerged as a powerful tool for solving the structures of small crystals down to nanometre-scale sizes. Despite advancements in automating data acquisition for 3D ED, the subsequent data processing and structure solution have largely relied on human intervention and have been mostly conducted offline. This reliance on expertise in electron crystallography and the lack of real-time feedback on data quality and structural information have limited the broader adoption of 3D ED. Here, we introduce Instamatic-solve, a fully automated, real-time structure solution pipeline for 3D ED deployed on a JEM 2100 transmission electron microscope (TEM). Instamatic-solve streamlines the entire process by automating the subsequent data processing and structure solution, providing real-time assessments of data quality and structural information. Moreover, the pipeline can handle offline 3D ED data acquired from various TEM platforms. Using Instamatic-solve, we have successfully solved the crystal structures of diverse materials, including seven inorganic zeolites, two inorganic-organic hybrids, and four organic molecules (including pharmaceuticals), all within 2 min. Instamatic-solve mimics the typical manual structure solution process, its outcomes depend heavily on data quality. Our results indicate that a routine and reliable structure solution is achievable in most cases, provided that the data meet critical quality criteria, namely completeness ≥ 50% and resolution better than 1.0 Å. By enabling efficient, automated, and real-time structure solution for crystalline materials, Instamatic-solve spans various scientific disciplines.