AAVDP: Atomistic analyzer of virtual diffraction patterns from incident X-rays, neutrons, and electrons

Integrated computational materials engineering (ICME) has become a cornerstone for modern intelligent approaches, accelerating the discovery and design of new materials by providing extensive datasets. To support this, we have developed a straightforward and efficient command-line program named AAVDP (Atomistic Analyzer of Virtual Diffraction Patterns) for high-throughput (HT) virtual diffraction, structural analysis, and in situ visualization of various atomic configurations. AAVDP has integrated a comprehensive suite of virtual diffraction methods, spanning from X-ray diffraction (XRD), neutron diffraction (NED), kinematic electron diffraction (KED), and dynamical electron diffraction (DED), to both kinematic and dynamical Kikuchi diffractions (KKD and DKD), making it a versatile tool for researching crystalline and defective structures at atomic scale. Furthermore, AAVDP provides statistical tools, including the radial distribution function (RDF) and the static structure factor (SSF), which are crucial for understanding amorphous and liquid systems. As a command-line program, AAVDP allows for the customization of complex workflows and the extraction of high-volume statistical results with minimal scripting efforts. The program’s functionality and efficiency have been rigorously validated through a series of critical evaluations and tests, which empower users to delve deeper into the intricate diffraction behaviors and diverse material structures.