XANES for random forest models

Overview

This dataset is composed of computational X-ray absorption near edge structure (XANES) spectra for crystal structures from the Open Quantum Materials Database and the Materials Project, and corresponding local properties at the absorbing atom.

• XANES details: Ti, V, Cr, Mn, Fe, Co, Ni, and Cu K-edges
• XANES provenance: Spectra were obtained from the Materials Project API when available, and otherwise computed using FEFF with the same parameter set as the Materials Project dataset.
• Local properties: coordination number, coordination vector, Bader charge, oxidation number, average nearest-neighbor distance, max-min nearest-neighbor distance
• See Readme.md for additional information

References

If using this dataset in a publication, please cite:

Torrisi, Steven B., Carbone, Matthew R., Rohr, Brian A., Montoya, Joseph H., Ha, Yang, Yano, Junko, Suram, Santosh K., and Hung, Linda, Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships. npj Comput Mater 6, 109 (2020).

Toyota Research Institute X-ray Spectroscopy: https://github.com/TRI-AMDD/trixs