Accelerated molecular crystal structure determination from powder diffraction data
pythoncrystalgpupytorchcrystallographycrystal-structurepowder-diffractionxrddiffractionstructure-determinationsdpdstructure-solutionpxrd
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Updated
Jun 20, 2025 - Python
Accelerated molecular crystal structure determination from powder diffraction data
A powder XRD structure solution library for inorganic compounds that couples efficient symmetry-aware structure generation with density functional theory based atomic position relaxations.
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