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| Hauptseite > Publikationsdatenbank > ML-ready Curie temperatures and descriptors extracted from the JuHemd database |
| Hauptseite > Publikationsdatenbank > ML-ready Curie temperatures and descriptors extracted from the JuHemd database |
| Dataset | FZJ-2022-06291 |
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2022
Materials Cloud
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Please use a persistent id in citations: doi:10.24435/materialscloud:w1-yf
Abstract: The JuHemd (Jülich-Heusler-magnetic-database) is a collection of the magnetic phase transition types and transition temperatures (Tc) for experimentally documented Heusler and Heusler-like materials, as found by density functional calculations augmented by the Monte Carlo method, and as reported by experiment in the literature.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.
Keyword(s): Magnetic Materials (1st) ; Condensed Matter Physics (2nd) ; Magnetism (2nd) ; Materials Science (2nd) ; MaX ; Heusler alloy ; Density-functional theory ; Machine learning ; Magnetic ; KKR ; Monte Carlo ; Critical temperature ; Curie temperature ; Magnetic phase transition ; Magnetic structure ; Electronic structure ; JuDFT
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