cluster-ops

Adsorbate placement on a CatGo surface is performed as a one-shot operation using a single MCP call to add_molecule with a query and a fixed position offset to place molecules on target sites.

Supercell expansion and water layer construction in CatGo are executed through one-shot layer operations, allowing you to build or expand solvated layers and simulation cells in a single actionable command sequence.

Removing an incorrect adsorption cluster in CatGo requires index-based cluster management operations, using the delete entry point to target and eliminate previously placed fragments in one turn.

Caching adsorption site data in CatGo workflows stores surface site analysis results to prevent redundant calculations, enabling deterministic one-shot edits when placing multiple adsorbates or modifying layers.

Merging external fragments into a CatGo supercell is supported through the merge entry point, utilizing index-based cluster management to combine external structures with existing surface models.

One-shot adsorption operations in CatGo rely on a single MCP entry point and require pre-calculated position offsets, meaning precise site coordinates and cached adsorption data must be prepared before execution.