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End of preview. Expand in Data Studio
Cite this dataset
Tunega, D., Grančič, P., Gerzabek, M. H., and Böhm, L. HCB Montmorillonite Adsorption. ColabFit, 2026. https://doi.org/None
Cite this dataset
Tunega, D., Grančič, P., Gerzabek, M. H., and Böhm, L. HCB Montmorillonite Adsorption. ColabFit, 2026. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
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Dataset Name
HCB Montmorillonite Adsorption
Description
Density functional theory study of the adsorption of hexachlorobenzene (C6Cl6, HCB) on a montmorillonite clay surface and the effect of partial hydration, with explicit co-adsorbed water molecules. Each configuration is a VASP geometry optimization of an HCB molecule (with water) on a montmorillonite slab; all ionic relaxation steps are included. The dataset also contains the isolated montmorillonite-slab and HCB-molecule reference calculations used to evaluate interaction energies. Calculations used VASP 6.2.0 with the PBE functional, the Tkatchenko-Scheffler dispersion correction with iterative Hirshfeld partitioning (IVDW=21), Gaussian smearing (ISMEAR=0), and Gamma-point Brillouin-zone sampling.
Dataset authors
Daniel Tunega, Peter Grančič, Martin H. Gerzabek, Leonard Böhm
Original data link
https://doi.org/10.5281/zenodo.18868464
License
CC-BY-4.0
Number of unique molecular configurations
9929
Number of atoms
3551246
Elements included
Al, C, Ca, Cl, F, Fe, H, Mg, Na, O, Si
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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