Automated Real-Space Lattice Extraction for Atomic Force Microscopy Images

Analyzing atomically resolved images is a time-consuming process requiring solid experience and substantial human intervention. In addition, the acquired images contain a large amount of information such as crystal structure, presence and distribution of defects, and formation of domains, which need to be resolved to understand a material’s surface structure. Therefore, machine learning techniques have been applied in scanning probe and electron microscopies during the last years, aiming for automatized and efficient image analysis. This work introduces a free and open source tool (AiSurf: Automated Identification of Surface Images) developed to inspect atomically resolved images via scale-invariant feature transform and clustering algorithms. AiSurf extracts primitive lattice vectors, unit cells, and structural distortions from the original image, with no pre-assumption on the lattice and minimal user intervention. The method is applied to various atomically resolved non-contact atomic force microscopy images of selected surfaces with different levels of complexity: anatase TiO ₂(101), oxygen deficient rutile TiO ₂(110) with and without CO adsorbates, SrTiO ₃(001) with Sr vacancies and graphene with C vacancies. The code delivers excellent results and is tested against atom misclassification and artifacts, thereby facilitating the interpretation of scanning probe microscopy images.