Dataset

datasets_for_magnetic_MTP_NatSR2024_verification


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Name :
datasets_for_magnetic_MTP_NatSR2024_verification
Extended ID :
datasets_for_magnetic_MTP_NatSR2024_verification__Kotykhov-Gubaev-Hodapp-Tantardini-Shapeev-Novikov__DS_wu6xd9i8cf7i_0
ColabFit ID :
DS_wu6xd9i8cf7i_0
Files :
colabfitspec.json
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 https://commons.datacite.org/doi.org/10.60732/acd42be9 https://doi.datacite.org/dois/10.60732%2Facd42be9 https://doi.org/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. https://doi.org/10.60732/acd42be9.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
210
Num. Atoms :
3,360
Downloads :
21
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Al (28.27%) Fe (71.73%)
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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