Actinide X-ray experimental spectra database The database contains information on the actinide experimental XAS spectra. The database can be used for comparative analysis of calculated or/and experimental results, extracting structural information or as a training dataset for the machine learning techniques.
Database structure
.csv file contains the following information about DB compounds: AXESid (same as folder name in DB), composition, absorption edge, trivial name, spectrum source, structure source. The spectral post-edge normalization and normalization by maximum are indicated in the spectrum name as "post-edge" and "maximum", respectively, the absence of these labels is the indicator of the raw spectra. Besides that, non-aligned spectra have corresponding labels, otherwise normalized spectra are aligned. Structure source is shown either as doi or the id from the Materials project database.
Citation
If you use this code in your research, please cite this paper: "From Database to Prediction: Machine Learning for 5-f Elements Coordination Using Actinide X-ray Experimental Spectra (AXES) Collection"
doi: https://doi.org/10.1063/5.0302609
License MIT