property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | metadata string | has_forces bool | has_stress bool | element_filter string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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PO_35457824a2955ab7b9d9f7bd1 | 35457824a2955ab7b9d9f7bd1fcb10e2e2ef21cfda2b089bb80baf137289e5b860285964314bc8aac7c9a818b8301b7db771d24f1fcb6502cd6351fa62c67883 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.263118 | [
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... | [
true,
true,
true
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"Al",
"Fe"
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0.125,
0.875
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13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
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"FeAl-mMTP-MagneticForces__13"
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PO_37e996157a9ebecb8752e49f0 | 37e996157a9ebecb8752e49f043078ca2bd22d434728040e330d2b94e2ee30b0e0a8f69fafaf03715886218352387ad02fa6629fd92ea9c8c32aafb03f744689 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.416863 | [
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true,
true,
true
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"Al",
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0.125,
0.875
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13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
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"FeAl-mMTP-MagneticForces__14"
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PO_3312c5c4f8378497dbe35b14a | 3312c5c4f8378497dbe35b14aaa895050211e201bd9ec193ae6e951d7ccfb6546533bfe45156d933cb2aec754f31ec0b32804aa6fb10e077d6ba08b0c7112af2 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.176314 | [
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[
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2... | [
true,
true,
true
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"Al",
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0.125,
0.875
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13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
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"FeAl-mMTP-MagneticForces__15"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_ab0efa32a76b223846c07de43 | ab0efa32a76b223846c07de43a6f056f62b7f2451423369742875a055d631378faaf473f0705e5f13a458e611d30b706cd0f5c5047b15bd1c284415d922b1c95 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.176858 | [
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[
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true,
true,
true
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"Al",
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0.125,
0.875
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13,
26,
26,
26,
26,
26,
26,
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26,
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26,
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26,
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26
] | 16 | 2 | 3 | [
1,
1,
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PO_305f8066d9b351e09a3d10ec8 | 305f8066d9b351e09a3d10ec83943c077b18f725fa8168d09c93b5f39d6b6261824a72973302094c63e451f461e95d76095903bb40a7a3c5c964ab8a77e8fc81 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.17713 | [
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[
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true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
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0.125,
0.875
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13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
26,
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] | 16 | 2 | 3 | [
1,
1,
1
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PO_783f5903b6c10c347743e4026 | 783f5903b6c10c347743e402647dfc51a718b770520289a7dfbe87407d675571cb7f1e6dbfb380fbdad3a861be852a1e55de4e9a1ec57666b46e549b8623d17e | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.17713 | [
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[
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[
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true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
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0.875
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26,
26,
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] | 16 | 2 | 3 | [
1,
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PO_345e5b20b4a2b3343a5463bae | 345e5b20b4a2b3343a5463baed0c50b0f2337d3b38be7b8d472c05b0e379b54320fd8422cd7a56e7c8a7b723ebbb693bf61239778d3619ae091f3216005f7937 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.17713 | [
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[
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[
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true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
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0.875
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26,
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26
] | 16 | 2 | 3 | [
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1,
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] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_45588c90ee26e5bbfa1bd0e66 | 45588c90ee26e5bbfa1bd0e66d9682fe3ee41ca67498bf1f4c270fac438cf63a2479cb138ec1f972d235bd6aa4081c6f80678a8a08fd3abf90c0c84e5baf2205 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.17713 | [
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[
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[
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2.... | [
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true,
true
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0.875
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[
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[
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true
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26
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[
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End of preview. Expand in Data Studio
Cite this dataset
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
Cite this dataset
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/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Dataset Name
FeAl-mMTP-MagneticForces
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.
Dataset authors
Alexey S. Kotykhov, Konstantin Gubaev, Vadim Sotskov, Christian Tantardini, Max Hodapp, Alexander V. Shapeev, Ivan S. Novikov
Publication
https://doi.org/10.1016/j.commatsci.2024.113331
Original data link
https://gitlab.com/ivannovikov/datasets_for_magnetic_MTP
License
CC-BY-4.0
Number of unique molecular configurations
1018
Number of atoms
42096
Elements included
Al, Fe
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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