Spectral line

Spectroscopy

Quantum mechanics

X-ray absorption fine structure

X-ray spectroscopy

Materials science

Computational physics

Extended X-ray absorption fine structure

Scattering

Absorption (acoustics)

Telecommunications

Computer science

X-ray absorption spectroscopy

Physics

Nanotechnology

Optics

Astronomy

XANES

Enhanced Data Rates for GSM Evolution

Characterization (materials science)

Artificial intelligence

Wireless

Throughput

Absorption spectroscopy

Scientific Data

X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 40,000 unique materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis.

High-throughput computational X-ray absorption spectroscopy