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Figure 3
Performance comparison between the Rust-accelerated XRD calculator with serial execution and SIMD vectorization and the original pymatgen implementation. Benchmarks were performed on 33142 crystal structures from the MC3D, with powder XRD patterns computed in the 2–60° 2θ range using Mo radiation. The median speedup is 12.6× (MAD 2.0×).

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