--- 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
#### This 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_7csieki2zban_0 #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org
# 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).
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)