Dataset

datasets_for_magnetic_MTP_NatSR2024_training


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Name :
datasets_for_magnetic_MTP_NatSR2024_training
Extended ID :
datasets_for_magnetic_MTP_NatSR2024_training__Kotykhov-Gubaev-Hodapp-Tantardini-Shapeev-Novikov__DS_mf8sn11cn6wa_0
ColabFit ID :
DS_mf8sn11cn6wa_0
Files :
colabfitspec.json
Description :
This dataset comprises a training dataset for magnetic multi-component machine-learning potentials for Fe-Al systems, including different concentrations of Fe and Al (Al concentrations from 0%-50%), with fully equilibrated and perturbed atomic positions, lattice vectors and magnetic moments represented.
Authors :
Alexey S. Kotykhov, Konstantin Gubaev, Max Hodapp, Christian Tantardini, Alexander V. Shapeev, Ivan S. Novikov
DOI :
10.60732/9d635e27 https://commons.datacite.org/doi.org/10.60732/9d635e27 https://doi.datacite.org/dois/10.60732%2F9d635e27 https://doi.org/10.60732/9d635e27 Cite as: Kotykhov, A. S., Gubaev, K., Hodapp, M., Tantardini, C., Shapeev, A. V., and Novikov, I. S. "datasets for magnetic MTP NatSR2024 training." ColabFit, 2024. https://doi.org/10.60732/9d635e27.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
434
Num. Atoms :
6,944
Downloads :
27
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Al (28.0%) Fe (72.0%)
Methods :
DFT-PBE
Software :
ABINIT
Publication Link :
https://doi.org/10.1038/s41598-023-46951-x
Data Source Link :
https://gitlab.com/ivannovikov/datasets_for_magnetic_MTP
Configuration Sets by Name :
Configuration Sets by ID :
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