semvec/pypi-packages huggingface dataset:
Pysimxrd 0.1.2
Toolkit for SimXRD database
License: MIT License
Requires Python: >=3.5

pysimxrd is a physics-based powder XRD simulation Python package designed to bridge the gap in end-to-end crystal structure identification, particularly where large-scale, high-fidelity training data is lacking. This tool provides a reliable and interpretable alternative to data-driven models, enabling accurate diffraction pattern generation grounded in crystallographic principles.

For details on the underlying methodology, please refer to our paper: "SimXRD-4M" (ICLR 2025).