adsorption-site-screening

What problem does it solve?

This skill helps researchers enumerate adsorption sites on slabs, reproducibly place adsorbates, and generate batch adsorption structures for screening campaigns.

Core Features & Use Cases

• Site enumeration: Compute and list candidate adsorption sites (ontop, bridge, hollow) for given slabs.
• Controlled adsorption placement: Place adsorbates at chosen sites with consistent coordinates and preserve slab dynamics.
• Batch generation: Produce batch of adsorption structures with metadata for downstream relaxations and thermochemistry.

Quick Start

Start from a validated slab and an adsorbate file, run enumerate_adsorption_sites to obtain a sites_json_rel, then use place_adsorbate for a single site or generate_batch_adsorption_structures for screening.