colabfit/FeAl-mMTP-Verification

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

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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

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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. If cs/ 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:

• Parquet parsing: example code
• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema