Use when the user asks about surface slabs, Miller indices, adsorbate placement, adsorption sites, water layers, passivation, heterostructures, lattice matching, moire bilayers, or catalysis workflows.
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catgo_generate_slab with miller_index as [h, k, l]
min_slab_size=10.0 A, min_vacuum_size=15.0 Acatgo_structure_infoMiller index selection:
| Surface | Miller Index | Common Use |
|---|---|---|
| FCC (111) | [1,1,1] | Close-packed, catalysis |
| FCC (100) | [1,0,0] | Open surface |
| BCC (110) | [1,1,0] | Close-packed |
| Rutile (110) | [1,1,0] | TiO2 catalysis |
| Perovskite (001) | [0,0,1] | ABO3 surfaces |
catgo_adsorption_sites — Find top, bridge, hollow sites. height default 2.0 A.catgo_adsorption_place — Place adsorbate at chosen site coordinates.Get adsorbate molecules via catgo_fetch_molecule:
catgo_passivate — Cap dangling bonds with pseudo-hydrogen on slab bottom surface.
Requires both slab and bulk reference structure dicts.
catgo_water_layer — Add TIP4P water layer for solid/liquid interface models.
Parameters: z_start, z_end, min_distance (overlap removal), equilibrate (optional LAMMPS).
catgo_hetero_search — Find lattice-matched substrate/film pairscatgo_hetero_build — Build interface from selected matchcatgo_hetero_build_intermat — Simpler pipeline, less control but faster prototyping.
catgo_moire_search — Find commensurate twist angles with supercell sizescatgo_moire_build — Build bilayer at selected anglecatgo_fetch_crystal (bulk, e.g. Pt)catgo_generate_slab (miller_index=[1,1,1], min_slab_size=12, min_vacuum_size=15)catgo_passivate (bottom surface)catgo_adsorption_sites (find sites)catgo_fetch_molecule (get adsorbate)catgo_adsorption_place (place at chosen site)catgo_structure_info (verify)No reviews yet. Tell others what you thought.
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Generate and manage ABINIT DFT calculations. Use when the user requests ABINIT, or needs DFPT phonons, GW calculations, or BSE optical spectra.
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Use when the user asks to place an adsorbate molecule on a surface, find adsorption sites, or set up a surface+adsorbate model for DFT.
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Use when the user asks for adsorption energy, binding energy, or wants to compare how strongly a molecule binds to a surface.
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Use when the user asks to analyze computational results: Gibbs free energy, OER/HER/CO2RR overpotentials, adsorption energy, convergence tests, DOS/d-band analysis, or Bader charge analysis.
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Use AmberTools antechamber for molecular force field parameterization. Generates GAFF/GAFF2 parameters and AM1-BCC or RESP charges for use in AMBER or LAMMPS classical MD simulations.
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One-shot recipes for adding, deleting, moving, and replacing individual atoms in the active CatGo viewer structure. Use whenever the user asks to "add an atom", "delete atoms", "remove this atom", "move atom N", "replace H with Li", or any single-atom edit — including "add a hydrogen on top of atom 12" / "delete atoms 5–9" / "swap the oxygen at site 3 for fluorine". Skips the discovery loop (no need to list structure tools or check adsorption sites first); goes straight to the matching `catgo_structure` action. Triggers in Chinese on 加原子, 删原子, 减原子, 移动原子, 替换原子, 增加氢, 删除氧, 把 ... 换成 ....
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