Toolkit for SimXRD database
Project description
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).
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