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

• Steven B. Torrisi et al., “Random Forest Machine Learning Models for Interpretable X-Ray Absorption Near-Edge Structure Spectrum-Property Relationships”, npj Comput Mater 6, 109 (2020). ChemRxiv
• Toyota Research Institute X-ray Spectroscopy: https://github.com/TRI-AMDD/trixs