Ontology highlight
ABSTRACT:
SUBMITTER: Zheng C
PROVIDER: S-EPMC7660409 | biostudies-literature | 2020 May
REPOSITORIES: biostudies-literature
Patterns (New York, N.Y.) 20200421 2
Analyzing coordination environments using X-ray absorption spectroscopy has broad applications in solid-state physics and material chemistry. Here, we show that random forest models trained on 190,000 K-edge X-ray absorption near-edge structure (XANES) spectra can identify the main atomic coordination environment with a high accuracy of 85.4% and all associated coordination environments with a high Jaccard score of 81.8% for 33 cation elements in oxides, significantly outperforming other machine ...[more]