Title: PyAtoms: An open-source tool for rapid, real-time SPM simulation of 2D materials and superlattices

SPM measurements are notoriously time-consuming. It is thus crucial to know a priori the correct image resolution so as to satisfy the Nyquist relations in order to capture relevant quasi-particle interference (QPI) patterns in reciprocal space. Additionally, when measuring 2D systems that display a moiré pattern it is useful to have a tool for simulating SPM images in real time in order to extract the experimental lattice parameters (lattice constant, local twist). To address this, we created PyAtoms, an open-source Python-based graphical user interface (GUI) that rapidly simulates SPM images of atomic lattices and charge density wave (CDW) and moiré superlattices in real time. PyAtoms is user-friendly but incredibly robust, with the ability to simulate square and triangular lattices, the ability to stack up to 3 atomic lattices, and to apply shear to any lattice to mimic strain or image drift. Here, we will describe the theory underpinning PyAtoms as well as real-time demonstrations of its capability to rapidly simulate STM images of 2D systems including graphene and moiré structures.

PyAtoms can be accessed from https://github.com/asariprado/PyAtoms.