Robin Hilgers^1*, 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), https://doi.org/10.24435/materialscloud:w1-yf

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
ML-ReadyKKRJuHemdDatabase.tar.gz MD5md5:ae38da79addeb5a36daf16f19f853132	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.

License

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

Keywords

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