Name: FeAl-mMTP-Training
License: CC-BY-4.0

Dataset

FeAl-mMTP-Training

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Name :

FeAl-mMTP-Training

Authors :

Alexey S. Kotykhov, Konstantin Gubaev, Max Hodapp, Christian Tantardini, Alexander V. Shapeev, Ivan S. Novikov

Description :

Training set for magnetic Moment Tensor Potentials (mMTPs) for the bcc Fe-Al system. Contains 2012 configurations of 16-atom Fe-Al supercells with collinear atomic magnetic moments. Configurations were generated using constrained DFT (cDFT) with ABINIT and PAW PBE pseudopotentials with a 6x6x6 k-point mesh and 25 Hartree plane-wave cutoff energy. The fitted mMTPs (with 2 magnetic basis functions) predict formation energy, lattice parameters, and total magnetic moments of bcc Fe-Al at 0 K across varying Al concentrations. 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-Training." ColabFit, 2023. https://doi.org/None.

ColabFit ID :

DS_ju6xp036xxv9_0

Extended ID :

FeAl-mMTP-Training__Kotykhov-Gubaev-Hodapp-Tantardini-Shapeev-Novikov__DS_ju6xp036xxv9_0

Date Added :

2026-04-14

License :

CC-BY-4.0

Downloads :

Num. Configurations :

434

Num. Atoms :

32,192

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Al (29.08%) Fe (70.92%)

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

Configuration Sets by Name :

Configuration Sets by ID :

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