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Name datasets_for_magnetic_MTP_NatSR2024_verification
Extended ID datasets_for_magnetic_MTP_NatSR2024_verification_KotykhovGubaevHodappTantardiniShapeevNovikov__DS_wu6xd9i8cf7i_0
Description This is the verification dataset (see companion training dataset: datasets_for_magnetic_MTP_NatSR2024_training) used in training a magnetic multi-component machine-learning potential for Fe-Al systems. The configurations from the verification set include different levels of magnetic moment perturbation than configurations from the training set. For this reason, the authors refer to this dataset as a "verification set", rather than a "validation set".
Authors Alexey S. Kotykhov
Konstantin Gubaev
Max Hodapp
Christian Tantardini
Alexander V. Shapeev
Ivan S. Novikov
DOI 10.60732/acd42be9

Cite as: Kotykhov, A. S., Gubaev, K., Hodapp, M., Tantardini, C., Shapeev, A. V., and Novikov, I. S. "datasets for magnetic MTP NatSR2024 verification." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Al (28.27%)
Fe (71.73%)
Number of Data Objects 336
Number of Configurations 336
Number of Atoms 3,696
Configuration Sets by Name datasets_for_magnetic_MTP_NatSR2024_verification_Fe — Fe-only configurations from datasets_for_magnetic_MTP_NatSR2024_verification
datasets_for_magnetic_MTP_NatSR2024_verification_Fe_Al — Fe-Al configurations from datasets_for_magnetic_MTP_NatSR2024_verification, in which the concentration of Al varies from 0%-50%
Configuration Sets by ID CS_c1kqznkq8zg9_0
Data Objects
ColabFit ID DS_wu6xd9i8cf7i_0
Files colabfitspec.json

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