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Figure 2
Numerical comparison of (a) peak positions and (b) intensities between XRD-Rust and the original pymatgen XRD calculator across 1000 COD structures, each having between 500 and 1500 atoms (total of 8638808 reflections, 2θ within 2–60°, Mo radiation).

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 59| Part 4| August 2026|
https://doi.org/10.1107/S1600576726005273
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