001     916502
005     20230123101859.0
024 7 _ |a 10.24435/materialscloud:w1-yf
|2 doi
037 _ _ |a FZJ-2022-06291
041 _ _ |a English
100 1 _ |a Hilgers, Robin
|0 P:(DE-Juel1)179506
|b 0
|e Corresponding author
|u fzj
245 _ _ |a ML-ready Curie temperatures and descriptors extracted from the JuHemd database
260 _ _ |c 2022
|b Materials Cloud
336 7 _ |a MISC
|2 BibTeX
336 7 _ |a Dataset
|b dataset
|m dataset
|0 PUB:(DE-HGF)32
|s 1674462850_23242
|2 PUB:(DE-HGF)
336 7 _ |a Chart or Table
|0 26
|2 EndNote
336 7 _ |a Dataset
|2 DataCite
336 7 _ |a DATA_SET
|2 ORCID
336 7 _ |a ResearchData
|2 DINI
500 _ _ |a MIT license Materials Cloud Archive
520 _ _ |a 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.
536 _ _ |a 5211 - Topological Matter (POF4-521)
|0 G:(DE-HGF)POF4-5211
|c POF4-521
|f POF IV
|x 0
536 _ _ |a HDS LEE - Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) (HDS-LEE-20190612)
|0 G:(DE-Juel1)HDS-LEE-20190612
|c HDS-LEE-20190612
|x 1
588 _ _ |a Dataset connected to DataCite
650 _ 7 |a MaX
|2 Other
650 _ 7 |a Heusler alloy
|2 Other
650 _ 7 |a Density-functional theory
|2 Other
650 _ 7 |a Machine learning
|2 Other
650 _ 7 |a Magnetic
|2 Other
650 _ 7 |a KKR
|2 Other
650 _ 7 |a Monte Carlo
|2 Other
650 _ 7 |a Critical temperature
|2 Other
650 _ 7 |a Curie temperature
|2 Other
650 _ 7 |a Magnetic phase transition
|2 Other
650 _ 7 |a Magnetic structure
|2 Other
650 _ 7 |a Electronic structure
|2 Other
650 _ 7 |a JuDFT
|2 Other
650 2 7 |a Condensed Matter Physics
|0 V:(DE-MLZ)SciArea-120
|2 V:(DE-HGF)
|x 0
650 2 7 |a Magnetism
|0 V:(DE-MLZ)SciArea-170
|2 V:(DE-HGF)
|x 1
650 2 7 |a Materials Science
|0 V:(DE-MLZ)SciArea-180
|2 V:(DE-HGF)
|x 2
650 1 7 |a Magnetic Materials
|0 V:(DE-MLZ)GC-1604-2016
|2 V:(DE-HGF)
|x 0
700 1 _ |a Wortmann, Daniel
|0 P:(DE-Juel1)131042
|b 1
|u fzj
700 1 _ |a Blügel, Stefan
|0 P:(DE-Juel1)130548
|b 2
|u fzj
773 _ _ |a 10.24435/materialscloud:w1-yf
|p 174
|y 2022
|v 2022
856 4 _ |u https://archive.materialscloud.org/record/2022.174
856 4 _ |u https://juser.fz-juelich.de/record/916502/files/Dataset.tar.gz
|y Restricted
909 C O |p VDB
|o oai:juser.fz-juelich.de:916502
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 0
|6 P:(DE-Juel1)179506
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 1
|6 P:(DE-Juel1)131042
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 2
|6 P:(DE-Juel1)130548
913 1 _ |a DE-HGF
|b Key Technologies
|l Natural, Artificial and Cognitive Information Processing
|1 G:(DE-HGF)POF4-520
|0 G:(DE-HGF)POF4-521
|3 G:(DE-HGF)POF4
|2 G:(DE-HGF)POF4-500
|4 G:(DE-HGF)POF
|v Quantum Materials
|9 G:(DE-HGF)POF4-5211
|x 0
914 1 _ |y 2022
920 _ _ |l yes
920 1 _ |0 I:(DE-Juel1)IAS-1-20090406
|k IAS-1
|l Quanten-Theorie der Materialien
|x 0
920 1 _ |0 I:(DE-Juel1)PGI-1-20110106
|k PGI-1
|l Quanten-Theorie der Materialien
|x 1
980 _ _ |a dataset
980 _ _ |a VDB
980 _ _ |a I:(DE-Juel1)IAS-1-20090406
980 _ _ |a I:(DE-Juel1)PGI-1-20110106
980 _ _ |a UNRESTRICTED


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