Publication date: Dec 19, 2022
The uploaded archive provides a ML-ready data set extracted from the juHemd database (see references) augmented with supplemental data for atomic descriptors. Descriptors provided in this data set include structural, magnetic, atomic quantities as well as derived (summed) quantities. In total, 118 possible descriptors are included of which 12 are DFT generated. For each simulation type (LDA/GGA) there is also a data set cleaned from DFT data available. After data cleaning and preprocessing we extracted 387 LDA calculated magnetic Heusler structures as well as 408 GGA structures which have a full structural and magnetic data set. As we only aim at magnetic compounds, we chose to filter out compounds from the original JuHemd which have at least 0.1 Bohr magneton as total absolute magnetic moment. For each data file there is an existing descriptor file naming all the descriptors included in the data set.
No Explore or Discover sections associated with this archive record.
|161.9 KiB||Archive file containing GGA/LDA + Monte Carlo simulated data in a ML ready format, as well as atomic quantities as a supplement for atomic descriptor construction.|
|2022.174 (version v1) [This version]||Dec 19, 2022||DOI10.24435/materialscloud:w1-yf|