Dataset

FeAl-mMTP-MagneticForces


Download Original Data Files 1.4 MB
Download Dataset Parquet Files 1.6 MB
Download Dataset XYZ Files 1.2 MB
Find on Hugging Face 🤗
Use in Dataset Builder

Species content of dataset


Name :
FeAl-mMTP-MagneticForces
Authors :
Alexey S. Kotykhov, Konstantin Gubaev, Vadim Sotskov, Christian Tantardini, Max Hodapp, Alexander V. Shapeev, Ivan S. Novikov
Description :
Training set for magnetic Moment Tensor Potentials (mMTPs) that fit to magnetic forces for the bcc Fe-Al system. Contains 2632 configurations of 16-atom Fe-Al supercells with collinear atomic magnetic moments and magnetic forces (negative derivatives of energy with respect to magnetic moments, in eV/mu_B; zero for equilibrium magnetic moments). 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. Fitting to magnetic forces is demonstrated to improve reliability of the fitted mMTPs compared to fitting only to energies and forces. mMTP ensembles with 2, 3, and 4 magnetic basis functions are evaluated for predicting Fe-Al properties at 0 K and lattice parameters at 300 K. Note: ColabFit dataset contains energy, atomic forces, and stress. Refer to the original files for per-atom magnetic moment and magnetic force data.
DOI :
https://doi.org/None https://commons.datacite.org/doi.org/None
Cite As :
Kotykhov, A. S., Gubaev, K., Sotskov, V., Tantardini, C., Hodapp, M., Shapeev, A. V., and Novikov, I. S. "FeAl-mMTP-MagneticForces." ColabFit, 2024. https://doi.org/None.
ColabFit ID :
DS_ppukat7o9l6e_0
Extended ID :
FeAl-mMTP-MagneticForces__Kotykhov-Gubaev-Sotskov-Tantardini-Hodapp-Shapeev-Novikov__DS_ppukat7o9l6e_0
Date Added :
2026-04-14
License :
CC-BY-4.0
Downloads :
0
Num. Configurations :
1,018
Num. Atoms :
42,096
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Al (29.86%) Fe (70.14%)
Methods :
DFT-PBE
Software :
ABINIT
Publication Link :
https://doi.org/10.1016/j.commatsci.2024.113331
Data Source Link :
https://gitlab.com/ivannovikov/datasets_for_magnetic_MTP
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
Dataset viewer powered by Hugging Face
Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.