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ML-ready Curie temperatures and descriptors extracted from the JuHemd database

Robin Hilgers1*, Daniel Wortmann1, Stefan Blügel1

1 Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany

* Corresponding authors emails: r.hilgers@fz-juelich.de
DOI10.24435/materialscloud:w1-yf [version v1]

Publication date: Dec 19, 2022

How to cite this record

Robin Hilgers, Daniel Wortmann, Stefan Blügel, ML-ready Curie temperatures and descriptors extracted from the JuHemd database, Materials Cloud Archive 2022.174 (2022), doi: 10.24435/materialscloud:w1-yf.


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.

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No Explore or Discover sections associated with this archive record.


File name Size Description
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.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
R. Hilgers, D. Wortmann, S. Blügel (2023) in preparation
Software (Software which generated this dataset from the JuHemd database)


MaX Heusler alloy Density-functional theory Machine learning Magnetic KKR Monte Carlo Critical temperature Curie temperature Magnetic phase transition Magnetic structure Electronic structure JuDFT

Version history:

2022.174 (version v1) [This version] Dec 19, 2022 DOI10.24435/materialscloud:w1-yf