Dataset

FeAl-mMTP-Verification


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Name :
FeAl-mMTP-Verification
Authors :
Alexey S. Kotykhov, Konstantin Gubaev, Max Hodapp, Christian Tantardini, Alexander V. Shapeev, Ivan S. Novikov
Description :
Verification set for magnetic Moment Tensor Potentials (mMTPs) for the bcc Fe-Al system. Contains 336 configurations of 16-atom Fe-Al supercells with collinear atomic magnetic moments, used to validate mMTPs trained on the companion training set (FeAl-mMTP-Train). Configurations generated using constrained DFT (cDFT) with ABINIT and PAW PBE pseudopotentials with a 6x6x6 k-point mesh and 25 Hartree plane-wave cutoff energy. mMTPs predict formation energy, lattice parameters, and total magnetic moments of bcc Fe-Al at 0 K.Note: ColabFit dataset contains energy, atomic forces, and stress. Refer to the original files for per-atom magnetic moment data.
DOI :
https://doi.org/None https://commons.datacite.org/doi.org/None
Cite As :
Kotykhov, A. S., Gubaev, K., Hodapp, M., Tantardini, C., Shapeev, A. V., and Novikov, I. S. "FeAl-mMTP-Verification." ColabFit, 2023. https://doi.org/None.
ColabFit ID :
DS_5aea6ukansx8_0
Extended ID :
FeAl-mMTP-Verification__Kotykhov-Gubaev-Hodapp-Tantardini-Shapeev-Novikov__DS_5aea6ukansx8_0
Date Added :
2026-04-14
License :
CC-BY-4.0
Downloads :
0
Num. Configurations :
210
Num. Atoms :
5,376
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
Spec File :
colabfitspec.json
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