Nature

A new benchmark for machine learning applied to powder X-ray diffraction

Crystal structure determination is fundamental in materials science, particularly when studying previously unreported compounds. In academic contexts, X-ray diffraction is one of the most widely used ...
Nature

Equivariant diffusion solution for inorganic crystal structure determination from powder X-ray diffraction data

X-ray diffraction (XRD) is one of the most widely used structural characterization techniques for inorganic crystalline materials. Since Bragg’s law was first proposed in 1912, X-ray crystallography ...