Datasets:

colabfit
/

HCB_Montmorillonite_Adsorption

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: HCB Montmorillonite Adsorption

Cite this dataset
Tunega, D., Grančič, P., Gerzabek, M. H., and Böhm, L. HCB Montmorillonite Adsorption. ColabFit, 2026. https://doi.org/None

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https://materials.colabfit.org/id/DS_7csieki2zban_0

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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. 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).

Cite this dataset Tunega, D., Grančič, P., Gerzabek, M. H., and Böhm, L. HCB Montmorillonite Adsorption. ColabFit, 2026. https://doi.org/None