@misc{7120,
  abstract     = {Current simulation workflows overwhelmingly rely on idealized or implicit microstructures, which prevents true side‑by‑side comparison with experiments and slows methodological progress. Directly simulating experimentally identical samples—using atomistic and continuum models—is a critical yet largely unrealized step toward predictive, microstructure‑aware materials discovery. In this work, we introduce MultiBEST, a unified GUI‑based framework that constructs experimentally faithful atomistic and continuum models directly from 2D micrographs, EBSD data, or simple user sketches. The resulting continuum representations explicitly resolve grain boundaries as crystallography‑aware volumetric interfaces with distinct properties, enabling multiscale modelling that approaches atomistic‑level fidelity. MultiBEST delivers an end‑to‑end pipeline—from image processing to final model export—with tunable computational cost, from rapid prototyping to large‑scale simulations.},
  author       = {Jamebozorgi, Vahid and Quisbrok, Robin and Nasari, Amirbahador and Schröder, Christian},
  keywords     = {Atomistic simulation, EBSD, Mesh generation, Finite element methods, Image processing, Digital-twin, Multiscale modeling},
  publisher    = {Vahid Jamebozorgi, self-published},
  title        = {{MultiBEST – Multiscale/Multiphase Bridging Experiment and Simulation Toolkit}},
  year         = {2026},
}

@misc{7119,
  abstract     = {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.},
  author       = {Jamebozorgi, Vahid and Quisbrok, Robin and Schröder, Christian},
  keywords     = {Atomistic simulation, Defects, XRD, TEM, Vibrational analysis, Virtual material characterization},
  publisher    = {Vahid Jamebozorgi, self-published},
  title        = {{Virtual Characterization Lab Toolkit}},
  year         = {2026},
}