database Vahid Jamebozorgi author 2420860009-0005-5700-3549 Robin Quisbrok author Christian Schröder author 358090000-0002-6391-6548 103 department Bielefelder Institut für Angewandte Materialforschung (BIfAM) research group Bielefelder Institut für Angewandte Materialforschung project Material discovery using traditional experimental methods is a slow and costly process, often limited by the sampling process, characterization condition constraints, and the requirement for expensive equipment. While computational tools have transformed materials research by accelerating the investigation of material properties, a significant gap remains in connecting high-fidelity simulations with established experimental characterization techniques. Virtual Characterization Lab (VCL), a unified, open-source toolkit designed to bridge this gap. The VCL streamlines pre- and post-processing workflows—primarily designed for, but not limited to, molecular dynamics (MD) simulations. It enables researchers to analyze crystallography and generate essential characterization data, including X-ray Diffraction (XRD), Selected Area Electron Diffraction (SAED), Vibrational Density of States (VDOS), and Infrared (IR) spectra, all within a single, intuitive graphical user interface (GUI). By integrating every step from initial structure preparation to final data visualization, the VCL accelerates materials discovery by making virtual characterization more efficient, accessible, and directly comparable to experimental results. Vahid Jamebozorgi, self-published2026 Atomistic simulationDefectsXRDTEMVibrational analysisVirtual material characterization https://github.com/Vahid-jb/Virtual-Characterization-Lab-Toolkit V. Jamebozorgi, R. Quisbrok, and C. Schröder, <i>Virtual Characterization Lab Toolkit</i>. Vahid Jamebozorgi, self-published, 2026. Jamebozorgi, V., Quisbrok, R., &#38; Schröder, C. (2026). <i>Virtual Characterization Lab Toolkit</i>. Vahid Jamebozorgi, self-published. Jamebozorgi, Vahid, et al. <i>Virtual Characterization Lab Toolkit</i>. Vahid Jamebozorgi, self-published, 2026. <span style="font-variant:small-caps;">Jamebozorgi, Vahid</span> ; <span style="font-variant:small-caps;">Quisbrok, Robin</span> ; <span style="font-variant:small-caps;">Schröder, Christian</span>: <i>Virtual Characterization Lab Toolkit</i> : Vahid Jamebozorgi, self-published, 2026 @book{Jamebozorgi_Quisbrok_Schröder_2026, title={Virtual Characterization Lab Toolkit}, publisher={Vahid Jamebozorgi, self-published}, author={Jamebozorgi, Vahid and Quisbrok, Robin and Schröder, Christian}, year={2026} } V. Jamebozorgi, R. Quisbrok, C. Schröder, Virtual Characterization Lab Toolkit, Vahid Jamebozorgi, self-published, 2026. Jamebozorgi, Vahid, Robin Quisbrok, and Christian Schröder. <i>Virtual Characterization Lab Toolkit</i>. Vahid Jamebozorgi, self-published, 2026. Jamebozorgi V, Quisbrok R, Schröder C. <i>Virtual Characterization Lab Toolkit</i>. Vahid Jamebozorgi, self-published; 2026. 71192026-08-24T16:29:50Z2026-08-28T13:46:22Z