Shubha R. Kharel^1*, Fanchen Meng¹, Xiaohui Qu¹, Matthew R. Carbone^1*, Deyu Lu^1*

1 Brookhaven National Laboratory, Upton, New York 11973, USA

* Corresponding authors emails: skharel@bnl.gov, mcarbone@bnl.gov, dlu@bnl.gov

DOI10.24435/materialscloud:85-8x [version v1]

Publication date: Oct 09, 2024

How to cite this record

Shubha R. Kharel, Fanchen Meng, Xiaohui Qu, Matthew R. Carbone, Deyu Lu, Simulated 3d transition metal oxides cation K-edge XANES dataset, Materials Cloud Archive 2024.152 (2024), https://doi.org/10.24435/materialscloud:85-8x

Description

X-ray absorption spectroscopy (XAS) is a powerful characterization technique for probing the local chemical environment of absorbing atoms. However, analyzing XAS data presents with significant challenges, often requiring extensive, computationally intensive simulations, as well as significant domain expertise. These limitations hinder the development of fast, robust XAS analysis pipelines that are essential in high-throughput studies and for autonomous experimentation. We address these challenges with a suite of transfer learning approaches for XAS prediction, each uniquely contributing to improved accuracy and efficiency, as demonstrated on simulated K-edge X-ray absorption near-edge structure (XANES) spectra database covering eight 3d transition metals (Ti-Cu). This database contains FEFF and VASP K-edge XANES spectra of 3d transition metal-containing oxide materials used to develop the above machine learning models. The materials structures are sourced from the Materials Project, corresponding to primary, secondary, ternary and quaternary oxide materials. Specifically, FEFF9 was used to compute the spectra of Ti, V, Cr, Mn, Fe, Co, Ni and Cu compounds; VASP 6.2.1 was used to compute the spectra of Ti and Cu compounds.

Materials Cloud sections using this data

Files

File name	Size	Description
README.md MD5md5:4a79b36277a7bc52707a5b43bbbba478	2.8 KiB	Readme
FEFF.tar.bz2 MD5md5:e7841a5642bd880080b902fe2659c5af	683.8 MiB	FEFF materials and spectroscopy data
VASP.tar.bz2 MD5md5:ce6f99e2cf9bca599d0e3dcd5b07e4fe	163.7 MiB	VASP materials and spectroscopy data

License

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Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

X-ray absorption spectroscopy VASP Materials