Use when the user asks to generate DFT input files (VASP, Quantum ESPRESSO, LAMMPS), optimize structures with ML potentials (MACE, CHGNet, M3GNet), compute energy, or set up any computational chemistry calculation.
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See how to installReview the instructions the agent will receive before you install.
| Task | Tool |
|---|---|
| VASP input (INCAR/POSCAR/KPOINTS) | catgo_vasp_generate |
| Quantum ESPRESSO pw.x input | catgo_qe_generate |
| LAMMPS input + data file | catgo_lammps_generate |
| Multi-stage LAMMPS simulation | catgo_lammps_sequential |
| ML potential relaxation | catgo_optimize |
| Single-point energy/forces | catgo_energy |
| List available calculators | catgo_calculators |
catgo_vasp_generateopt, scf, freq, bader, dos, ddec, elfencut (default 450 eV), gga ("PE"=PBE), ispin (2=spin-polarized),
ivdw (12=D3-BJ), kspacing, fixed_indices/fixed_z_belowCommon patterns:
calculation_type="opt", isif=3 (relax cell+ions)calculation_type="opt", isif=2, fixed_z_below=Zcalculation_type="dos", dense k-meshCall catgo_vasp_calc_types to list all available types with defaults.
catgo_qe_generatescf, relax, vc-relax, nscf, bandsecutwfc (default 60 Ry), ecutrho (default 480 Ry),
kspacing, occupations, smearing ("mv"=Marzari-Vanderbilt), nspinCall catgo_qe_templates for recommended settings per calculation type.
catgo_lammps_generateminimize, nve, nvt, nptpair_style, pair_coeff, potential_file, temperature, pressurecatgo_lammps_sequential — Multi-stage MD protocol:{"stages": [
{"name": "minimize", "simulation_type": "minimize"},
{"name": "heat", "simulation_type": "nvt", "temperature": 300, "run_steps": 10000},
{"name": "equilibrate", "simulation_type": "npt", "temperature": 300, "run_steps": 50000},
{"name": "production", "simulation_type": "nvt", "temperature": 300, "run_steps": 100000}
]}
Call catgo_lammps_pair_styles for available force fields.
Call catgo_lammps_validate before generating to check configuration.
catgo_optimizeQuick relaxation using ML interatomic potentials:
mace: Best accuracy for most systemschgnet: Good for oxidesm3gnet: General purposeemt: Fast, metals only (testing)Params: fmax (default 0.05 eV/A), max_steps (200), relax_cell (True to relax lattice)
catgo_energy — Single-point energy + forces without optimization.catgo_optimize(calculator="mace", fmax=0.05) → 2. catgo_vasp_generate(calculation_type="opt")catgo_vasp_generate(calculation_type="opt", isif=2, fixed_z_below=Z, encut=520)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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