Pysimxrd 0.0.1

toolkit for SimXRD database

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.

SimXRD is freely accessible after filling out the following basic information. For any inconvenience, please feel free to contact Mr. Cao Bin at: [e-mail]