Fast XRD pattern calculator with Rust acceleration (5-10x faster than original pymatgen implementation)

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  • License: MIT License (MIT)
  • Author: Miroslav Lebeda
  • Tags xrd , crystallography , materials-science , rust , pymatgen
  • Requires: Python >=3.8
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XRD-Rust

Compute XRD patterns using the pymatgen XRDCalculator, with performance-critical components rewritten in Rust to achieve on average⚡5 - 10× speedup. More peaks and more atoms in your structure, more speedup.

How to install it

Write into console: pip install xrd-rust-calculator

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  • License: MIT License (MIT)
  • Author: Miroslav Lebeda
  • Tags xrd , crystallography , materials-science , rust , pymatgen
  • Requires: Python >=3.8
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0.3.4

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