adsorption-site-screening

Batch adsorption structure generation provides metadata with each generated structure to ensure reproducibility and traceability of site labels and indices. This metadata is required for tracking structures through downstream relaxations and thermochemistry analysis.

Batch adsorption structure generation produces multiple adsorbate placements across enumerated sites with associated metadata. This output supports downstream relaxations and thermochemistry analysis, ensuring reproducibility and traceability of site labels and indices.

Site enumeration with this workflow requires a validated slab and an adsorbate file. You run the enumeration function to obtain a sites metadata reference, then use placement functions to generate single or batch adsorption structures for screening.

Adsorption site screening integrates with CatMaster tools and provides site metadata plus batch outputs for downstream relaxations and thermochemistry analysis. This satisfies reproducibility and traceability requirements for materials screening campaigns involving slabs.

Adsorption site screening handles ontop, bridge, and hollow site types for slabs. It places adsorbates at chosen sites with consistent coordinates while preserving slab dynamics, supporting controlled placement for surface science workflows.

Batch adsorption structure generation provides metadata with each generated structure to ensure reproducibility and traceability of site labels and indices. This metadata is required for tracking structures through downstream relaxations and thermochemistry analysis.