MultiBEST – Multiscale/Multiphase Bridging Experiment and Simulation Toolkit

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.