Rust-accelerated powder X-ray diffraction simulation for high-throughput and machine-learning-driven materials science

Lebeda, M.; Drahokoupil, J.; Veřtát, P.; Vlčák, P.

doi:10.1107/S1600576726005273

Journal of Applied Crystallography Journal of Applied
Crystallography

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Figure 6
The structure from the COD (ID 7201223) having the largest time reduction (1437 to 1 min) for a powder diffraction pattern calculated by XRD-Rust compared with the original pymatgen implementation.

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 59| Part 4| August 2026|

https://doi.org/10.1107/S1600576726005273

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