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_c941fa090f1777b78c5f1a3fa | c941fa090f1777b78c5f1a3fa81dbf3758817a7d97efa9a7944736f3ed07b9613975134b545350b3f265a4e79ceff882852e20aa78c6481ac8b089398f5808c3 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -50,851.463735 | [
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[
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PO_a4a79941e15935378df500999 | a4a79941e15935378df500999b4883d16f76e3a25a69ff81926c28621818aa66e128ac2f4c343aa6a3715b58cda2e0dd013a61f14736c4a44ff335fd768c4464 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -50,851.274888 | [
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[
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PO_d446eda25305e71c158810f72 | d446eda25305e71c158810f725d8a1c13c0223bc2eb55ad4c57308c0c2305c88ebeb8dff49e5b28fed8d61210cfa11672222312e3b63a0ebf3f38b5ace7a14bb | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -50,851.479518 | [
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[
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[
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PO_dd54e43851e011a21815f1fa0 | dd54e43851e011a21815f1fa0de4a279b5fc405e297f760b2b84db7e6abad1d250df73cdd424ba2bbb8850a992e0131e2909f5962f2b99ebbfd3cd57178e6f57 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -50,851.231894 | [
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PO_ebfa82b34628023df96994cc1 | ebfa82b34628023df96994cc1850afa1c17a080d7cc6bfea14f3ba7a14c6d40f56b83f2f5f408687b1c1c5b080da2f6bf2e22e681c43089256ffb895724f9822 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -47,521.707715 | [
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[
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PO_4607f9caf14664c4c40093ca6 | 4607f9caf14664c4c40093ca6677eae9200e6125b6ccb4998540742a7209b922aaf6a65547d0457e8ff86b0f24f4593394159b6625ca96b2a31842882d152227 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -47,521.702001 | [
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[
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[
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[
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PO_205a728ad9518c00701cc78cf | 205a728ad9518c00701cc78cf2b9efe4eba668765d2b85dc62377f99bdb470ac570d138f348532964b618d81e6c2ba09eaa2c84763980cad6c031d3261c04d56 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -47,522.472083 | [
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[
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[
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[
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true,
true,
true
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[
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PO_a193853f9bd4ab66a23e35dff | a193853f9bd4ab66a23e35dff90053a0b83f2413d95871f638ba6fb6a95e20acace0febcb2b0713d98d9b10717cc5815ee567c8bc20c522189984727976871d3 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -47,523.190736 | [
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[
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PO_c38727ce142392b1396ccd346 | c38727ce142392b1396ccd34633d4bf7e7b4c74d009b3ddcd0b8ab8f612f8ec770db09ae24846dbbd19b4544c9e4253798c320e07c4e67d0f9549b0aef0f9577 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -47,523.166518 | [
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[
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PO_4b778f281b67f4b2baf391f26 | 4b778f281b67f4b2baf391f26d9f0561b673da4b34c6982fffa85affcdaee200024e18add218f5a92bba176f503437d5b89545828ae96beb5915dfc2700b5d4c | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -47,522.992365 | [
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[
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PO_a6e9fcc13c2088481fa8f157d | a6e9fcc13c2088481fa8f157db6c66f1cf86d23ceb457240249fc1b9e6654c4991615f24a64f24cd59a50986221ac20c175312e8edc69ef265fa1807db33b449 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -44,194.769979 | [
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[
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[
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true
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[
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[
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[
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[
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[
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PO_50b80afba9240e36386b1a0dd | 50b80afba9240e36386b1a0dda88239c247b2cb92acbe624b45dedc49ad4a1a42802a88d96452d7c1e7b4bd214921f31be826f2da68dd683ec961c493ea04eea | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -44,194.878553 | [
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PO_35a93045c0bad008c1571e8f4 | 35a93045c0bad008c1571e8f4f5c668ed358ba76acd474712f8d63102fc5de028d1bee330d7d34eb23b1c39c246fc81e3eb96d0c65fb07060285eab5bbbaade0 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -44,194.706849 | [
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PO_9d2da09120caa8326c0faa483 | 9d2da09120caa8326c0faa483e020d78c2ca1d72ef9f62935c54e3d0574acfde937182ff5905770b27af5fba86c867ec463e284d155ad44f613fa99cd16a047f | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -44,194.939234 | [
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[
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[
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End of preview. Expand in Data Studio
Cite this dataset
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
Cite this dataset
Kotykhov, A. S., Gubaev, K., Hodapp, M., Tantardini, C., Shapeev, A. V., and Novikov, I. S. FeAl-mMTP-Verification. ColabFit, 2023. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_5aea6ukansx8_0
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Dataset Name
FeAl-mMTP-Verification
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.
Dataset authors
Alexey S. Kotykhov, Konstantin Gubaev, Max Hodapp, Christian Tantardini, Alexander V. Shapeev, Ivan S. Novikov
Publication
https://doi.org/10.1038/s41598-023-46951-x
Original data link
https://gitlab.com/ivannovikov/datasets_for_magnetic_MTP
License
CC-BY-4.0
Number of unique molecular configurations
210
Number of atoms
5376
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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