Introducing SimXRD, the largest open-source simulation dataset designed for crystallographic informatics, aimed at advancing real-time crystal analysis. It comprises 4,065,346 d-I (lattice plan distance-intensity) powder X-ray diffraction (XRD) patterns alongside corresponding chemical formulas, elemental components, space groups, and crystal systems. These data encompass 119,569 distinct crystal structures and span 33 simulated diffraction conditions, including those mimicking real grain size, internal stress, external temperature variations, instrument drift, and noise. We employ a range of baseline models in this interdisciplinary endeavor to underscore the ML challenges and their evaluation metrics.
