Dresden 2026 – scientific programme
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FM: Fachverband Funktionsmaterialien
FM 11: Poster Session Functional Materials
FM 11.9: Poster
Tuesday, March 10, 2026, 18:00–20:30, P4
Virtual Characterization Lab: A Python Toolkit for Material Characterization from Molecular Dynamics — •Vahid Jamebozorgi1,2 and Christian Schröder1,2 — 1HSBI, Bielefeld, Germany — 2Bielefeld University, Bielefeld, Germany
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. We present the Virtual Characterization Lab (VCL), a unified, open-source Python toolkit designed to bridge this gap. The VCL streamlines the entire workflow from molecular dynamics simulations, enabling researchers to generate and analyze key characterization data, such as X-ray Diffraction (XRD), Selected Area Electron Diffraction (SAED), and Vibrational Density of States (VDOS), all within a single, intuitive environment. 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.
Keywords: Molecular dynamics; Python toolkit; Virtual characterization; Defects; Spin-lattice dynamics