Database of ab initio L-edge X-ray absorption near edge structure

Abstract

The L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The initial release of the database contains more than 140,000 L-edge spectra for more than 22,000 structures generated using a high-throughput computational workflow. The data is disseminated through the Materials Project and addresses a critical need for L-edge XANES spectra among the research community.

Beyond structural insight: a deep neural network for the prediction of Pt L2/3-edge X-ray absorption spectra

“…Consequently, future work in this area needs to focus on bespoke training datasets for (transition metal) X-ray absorption spectroscopy, tailored to maximise the sensitivity of the model(s) to the particular problem(s). 108…”

Plot2Spectra: an automatic spectra extraction tool

“…For quantitative evaluation, we take 200 spectra from the benchmark database * . We generate a number of plot images with different * The XASdb 59,60 hosted on the Materials Project 61 website, currently the world's largest database for computed X-ray absorption spectroscopy (XAS) data. This database stores more than 500,000 site-wise spectra and has been extensively used to accelerate the spectra interpretation through machine learning approaches [62][63][64] .…”

Recent Advances and Applications of Deep Learning Methods in Materials Science

“…[181], the authors calculated the infrared spectra, piezoelectric tensor, Born effective charge tensor, and dielectric response as a part of the JARVIS-DFT DFPT database. The Materials Project has established the largest computational X-ray absorption database (XASDb), covering the K-edge X-ray near-edge fine structure (XANES) [178,196] and the L-edge XANES [179] of a large number of material structures. The database currently hosts more than 400000 K-edge XANES site-wise spectra and 90000 L-edge XANES site-wise spectra of many compounds in the Materials Project.…”