Adsorption Screening

Workflow

1. Preserve adsorption provenance

• Always enumerate sites before broad placement.
• Treat generate_batch_adsorption_structures as a convenience wrapper over site enumeration plus placement, not as a separate scientific abstraction.

2. Build a controlled candidate set

• Use one adsorbate geometry source across the whole screen.
• If only one site is under study, use place_adsorbate directly and keep the chosen site label explicit.
• Use render_structure_views when collisions or orientation ambiguity need a visual check before DFT.

3. Run one comparable relaxation stage

• Prepare adsorption candidates with one consistent slab regime and method policy.
• Keep clean slab, gas reference, and adsorbed systems method-aligned if adsorption energies will be compared later.

4. Rank, then branch

• Use analyze_vasp_results to detect failed or unconverged candidates before ranking.
• Run vaspkit_adsorbate_thermo_correction only on the retained adsorption states that genuinely need thermal corrections.

Method-critical defaults

• Do not compare adsorption energies if the clean slab or gas reference was prepared under a different spin, dispersion, or DFT+U contract.
• Preserve and report ads_indices; they are part of the downstream thermochemistry contract.
• Do not silently accept truncated candidate batches from the wrapper if the ranking depends on full site coverage.

Output Contract

Return:

• site JSON path
• generated adsorption structure root
• retained candidate list
• VASP analysis summary path
• adsorbate thermochemistry artifact path when used

References

• Use the primitive skills adsorption-site-screening and adsorbate-and-intermediate-generation when only the front half of the workflow is needed.