X-Ray Absorption Spectra:
Browse, compare, and automatically match with your spectra
Today, we are proud to officially launch a database of more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 50,000 unique materials, the largest openly distributed collection of computed XAS spectra to date. To aid comparison with experiments and further analysis, we feature (a) spectra averaged over all sites of each chemical element in a structure; (b) user-controlled Gaussian smoothing; and (c) automatic ensemble-learned matching of uploaded spectra to our computed spectra.
Using the sidebar of our Materials Explorer, you can filter for materials that have computed XAS spectra. To compare spectra within a chemical system, and to upload your own spectra for matching, use the XAS Matcher app.

You can read more about the methodology used in our calculations guide, check out our companion publications on the data and on the matching algorithm, and expect even more of our materials to have XAS spectra (and not just K-edge XANES) in the near future. This work is primarily funded by the National Science Foundation CIF21 DIBBS program in collaborative partnership with the Materials Project, supported by the Department of Energy, Basic Energy Sciences.

We look forward to hearing your feedback.

Kristin Persson
Director, Materials Project
® Materials Project 2018
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