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End of preview. Expand in Data Studio
Cite this dataset
Aksoy, A., Örnek, C., Payam, B., Şeşen, B. M., Yelkarası, Ç., and Ooi, S. Hydrogen Fe Steel. ColabFit, 2026. https://doi.org/None
Cite this dataset
Aksoy, A., Örnek, C., Payam, B., Şeşen, B. M., Yelkarası, Ç., and Ooi, S. Hydrogen Fe Steel. ColabFit, 2026. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
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Dataset Name
Hydrogen Fe Steel
Description
Spin-polarized density functional theory structural relaxations probing hydrogen-induced lattice strain in a chemically complex Fe-based (bcc) hybrid steel. A 55-atom supercell of composition VMoCrMnFe47NiAlSiC is relaxed with 0, 1, 2, and 5 hydrogen atoms inserted into interstitial sites; all ionic steps of each cell-and-ion optimization are included, yielding configurations with total energies, atomic forces, and stresses. Calculations used VASP 6.4.2 (within the MedeA environment) with the GGA-PBE functional, a 400 eV plane-wave cutoff, spin polarization (ISPIN=2), Methfessel-Paxton smearing (SIGMA=0.2 eV), a 2x2x2 Gamma-centered k-point mesh, and full relaxation of lattice vectors and atomic positions (IBRION=2, ISIF=3, EDIFFG=-0.02 eV/Angstrom). Configuration sets group the relaxations by hydrogen content.
Dataset authors
Ammar Aksoy, Cem Örnek, Beste Payam, Bilgehan M. Şeşen, Çağatay Yelkarası, Steve Ooi
Publication
https://doi.org/10.1038/s43246-026-01178-x
Original data link
https://doi.org/10.5281/zenodo.19038479
License
CC-BY-4.0
Number of unique molecular configurations
214
Number of atoms
12324
Elements included
Al, C, Cr, Fe, H, Mn, Mo, Ni, Si, V
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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