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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.","lang":"eng"}],"_id":"7120","citation":{"ama":"Jamebozorgi V, Quisbrok R, Nasari A, Schröder C. <i>MultiBEST – Multiscale/Multiphase Bridging Experiment and Simulation Toolkit</i>. 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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."}],"citation":{"short":"V. Jamebozorgi, R. Quisbrok, C. Schröder, Virtual Characterization Lab Toolkit, Vahid Jamebozorgi, self-published, 2026.","ieee":"V. Jamebozorgi, R. Quisbrok, and C. Schröder, <i>Virtual Characterization Lab Toolkit</i>. Vahid Jamebozorgi, self-published, 2026.","mla":"Jamebozorgi, Vahid, et al. <i>Virtual Characterization Lab Toolkit</i>. 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(2018). Multiscale Characterization of Microstructure in Near-Surface Regions of a 16MnCr5 Gear Wheel After Cyclic Loading. <i>JOM</i>, <i>70</i>(9), 1758–1764. <a href=\"https://doi.org/10.1007/s11837-018-2931-z\">https://doi.org/10.1007/s11837-018-2931-z</a>","chicago":"Medghalchi, Setareh, Vahid Jamebozorgi, Arjun Bala Krishnan, Smobin Vincent, Steffen Salomon, Alireza Basir Parsa, Janine Pfetzing, et al. “Multiscale Characterization of Microstructure in Near-Surface Regions of a 16MnCr5 Gear Wheel After Cyclic Loading.” <i>JOM</i> 70, no. 9 (2018): 1758–64. <a href=\"https://doi.org/10.1007/s11837-018-2931-z\">https://doi.org/10.1007/s11837-018-2931-z</a>.","ama":"Medghalchi S, Jamebozorgi V, Bala Krishnan A, et al. Multiscale Characterization of Microstructure in Near-Surface Regions of a 16MnCr5 Gear Wheel After Cyclic Loading. <i>JOM</i>. 2018;70(9):1758-1764. doi:<a href=\"https://doi.org/10.1007/s11837-018-2931-z\">10.1007/s11837-018-2931-z</a>","bibtex":"@article{Medghalchi_Jamebozorgi_Bala Krishnan_Vincent_Salomon_Basir Parsa_Pfetzing_Kostka_Li_Eggeler_et al._2018, title={Multiscale Characterization of Microstructure in Near-Surface Regions of a 16MnCr5 Gear Wheel After Cyclic Loading}, volume={70}, DOI={<a href=\"https://doi.org/10.1007/s11837-018-2931-z\">10.1007/s11837-018-2931-z</a>}, number={9}, journal={JOM}, publisher={Springer Science and Business Media LLC}, author={Medghalchi, Setareh and Jamebozorgi, Vahid and Bala Krishnan, Arjun and Vincent, Smobin and Salomon, Steffen and Basir Parsa, Alireza and Pfetzing, Janine and Kostka, Aleksander and Li, Yujiao and Eggeler, Gunther and et al.}, year={2018}, pages={1758–1764} }","short":"S. Medghalchi, V. Jamebozorgi, A. Bala Krishnan, S. Vincent, S. Salomon, A. Basir Parsa, J. Pfetzing, A. Kostka, Y. Li, G. Eggeler, T. Li, JOM 70 (2018) 1758–1764.","ieee":"S. Medghalchi <i>et al.</i>, “Multiscale Characterization of Microstructure in Near-Surface Regions of a 16MnCr5 Gear Wheel After Cyclic Loading,” <i>JOM</i>, vol. 70, no. 9, pp. 1758–1764, 2018.","mla":"Medghalchi, Setareh, et al. “Multiscale Characterization of Microstructure in Near-Surface Regions of a 16MnCr5 Gear Wheel After Cyclic Loading.” <i>JOM</i>, vol. 70, no. 9, Springer Science and Business Media LLC, 2018, pp. 1758–64, doi:<a href=\"https://doi.org/10.1007/s11837-018-2931-z\">10.1007/s11837-018-2931-z</a>.","alphadin":"<span style=\"font-variant:small-caps;\"><span style=\"font-variant:small-caps;\">Medghalchi, Setareh</span> ; <span style=\"font-variant:small-caps;\">Jamebozorgi, Vahid</span> ; <span style=\"font-variant:small-caps;\">Bala Krishnan, Arjun</span> ; <span style=\"font-variant:small-caps;\">Vincent, Smobin</span> ; <span style=\"font-variant:small-caps;\">Salomon, Steffen</span> ; <span style=\"font-variant:small-caps;\">Basir Parsa, Alireza</span> ; <span style=\"font-variant:small-caps;\">Pfetzing, Janine</span> ; <span style=\"font-variant:small-caps;\">Kostka, Aleksander</span> ; u. a.</span>: Multiscale Characterization of Microstructure in Near-Surface Regions of a 16MnCr5 Gear Wheel After Cyclic Loading. In: <i>JOM</i> Bd. 70, Springer Science and Business Media LLC (2018), Nr. 9, S. 1758–1764"},"user_id":"220548","language":[{"iso":"eng"}],"publication_identifier":{"issn":["1047-4838"],"eissn":["1543-1851"]},"publication":"JOM","date_updated":"2026-03-17T15:29:18Z","status":"public","publication_status":"published","date_created":"2025-01-29T14:16:45Z","page":"1758-1764"}]