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Name datasets_for_magnetic_MTP_NatSR2024_training
Extended ID datasets_for_magnetic_MTP_NatSR2024_training_KotykhovGubaevHodappTantardiniShapeevNovikov__DS_mf8sn11cn6wa_0
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

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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Al (28.53%)
Fe (71.47%)
Number of Data Objects 2,012
Number of Configurations 2,012
Number of Atoms 11,440
Configuration Sets by Name datasets_for_magnetic_MTP_NatSR2024_training_Fe — Fe-only configurations from datasets_for_magnetic_MTP_NatSR2024_training
datasets_for_magnetic_MTP_NatSR2024_training_Fe_Al — Fe-Al configurations from datasets_for_magnetic_MTP_NatSR2024_training, in which the concentration of Al varies from 0%-50%
Configuration Sets by ID CS_9ani257ks8ln_0
Data Objects
ColabFit ID DS_mf8sn11cn6wa_0
Files colabfitspec.json

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