Data-Driven Structure Recognition of Scanning Tunneling Microscopy Images in a Case of Iron Carbide

Scanning tunneling microscopy (STM) serves as a critical tool for high-resolution surface imaging, yet deciphering the atomic structures from STM images on multielement surfaces, such as oxides and carbides, remains a challenging task that heavily relies on the expertise and intuition of researchers. In this study, we introduce a data-driven method for rapid structural recognition from STM images. This method involves extracting structural features, filtering through a structural database, and matching with simulated STM images and surface energy analyses, thereby providing researchers with several of the most probable structures. We demonstrate the capabilities of this technique using our previously reported iron carbide grown on an Fe(110) crystal. By proposing a candidate structure set and establishing a comprehensive database linking STM images to corresponding structures and surface energies, we selected 6 out of more than 10 000 possible surfaces. On the basis of these 6 recommendations, researchers can conveniently determine the real surface structures. Our work provides an efficient tool for the structure recognition of STM images to construct surface structures, potentially serving as a universal auxiliary tool for STM structural analysis.