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SkillsMP a collecté 89 skills depuis Hello-QM/catgo-LRG. Ouvrez un skill pour examiner sa source et ses détails.
Affichage de 40 skills collectés sur 89.
Create and manage computational chemistry workflows with CatGo. Supports VASP, CP2K, ORCA, MLP, LAMMPS. Build OER/HER/CO2RR workflows, geometry optimization, frequency analysis, Gibbs energy calculations.
Langue du texte source : anglais
Drive a file-first, agent-in-the-loop computational campaign via a folder + markdown tree (no DB). Use when the user opts out of the visual workflow engine.
Langue du texte source : anglais
Route computational chemistry requests to the correct software and task skill. Entry point for all CatGo agent interactions.
Langue du texte source : anglais
One-shot CatGo DAG workflow construction. Use whenever the user asks to "create a workflow", "build a pipeline", "set up CO2RR/OER/HER/NEB/DOS/slow-growth", "make a workflow for X reaction", or any catalysis pipeline involving structure_input → calculation →…
Langue du texte source : anglais
Run and resume the CatGo md-orchestration poll loop — delegate each poll to a subagent (keep main context lean), verify convergence by force, auto-advance each converged species per-species (pipeline, not barrier), and resume a campaign from disk after…
Langue du texte source : anglais
Run a CatGo file-first md-orchestration "campaign" — a multi-step / high-throughput computational-materials study (e.g. SAA HER screening) driven from a human-readable folder + markdown tree, not the DB workflow engine. Use when the user says "跑一个 campaign",…
Langue du texte source : anglais
Authoring conventions for CatGo md-orchestration campaigns — progressive markdown, README+INDEX pairs and keeping them current, logging interventions to LESSONS, human-readable (never-hash) names, and the progressive (top→stage→calc) plan. Use when…
Langue du texte source : anglais
Compute adsorption/reaction Gibbs free energies, free-energy diagrams, and electrochemical overpotentials (HER/ORR/OER/CO2RR/NRR) with VASP. The per-species pipeline is geo_opt → freq → Gibbs; CHE references; ΔG → η. Use whenever a study's target is a FREE…
Langue du texte source : anglais
Diagnose and fix the CatGo backend. Use whenever the user asks to "check the backend", "diagnose the backend", "fix the backend", "why isn't X working", reports connection problems, a blank/failing UI, "router not loaded", "deps missing", or "can't reach the…
Langue du texte source : anglais
Validate an HPC/cluster configuration against the live cluster BEFORE submitting a VASP workflow, or diagnose why a remote job produced no output. Reads the user's submit script / run config, then calls the validate_hpc_config tool to probe the real cluster…
Langue du texte source : anglais
Routes troubleshooting requests to vasp_errors, convergence_issues, or workflow_errors sub-skills based on the type of problem.
Langue du texte source : anglais
Generate ORCA input files for IRC (Intrinsic Reaction Coordinate) calculations and post-process the results. Use this skill whenever the user asks about IRC calculations, reaction path following, confirming transition state connectivity, or tracing a minimum…
Langue du texte source : anglais
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.
Langue du texte source : anglais
Use when the user asks to analyze DOS, band structure, COHP bonding, d-band center, or MD trajectory properties (RDF, RMSD, RMSF, hydrogen bonds, clustering, dimensionality reduction, dihedral angles, planar density).
Langue du texte source : anglais
Use when the user asks to load, fetch, build, modify, or transform crystal/molecular structures. Covers database import, supercell, defects, doping, intercalation, nanotubes, and atom-level editing.
Langue du texte source : anglais
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.
Langue du texte source : anglais
Use when the user asks to create, build, inspect, validate, or run computational workflows, DAG pipelines, relaxation→static chains, NEB/IRC workflows, or HPC job submission flows.
Langue du texte source : anglais
Generate and manage ABINIT DFT calculations. Use when the user requests ABINIT, or needs DFPT phonons, GW calculations, or BSE optical spectra.
Langue du texte source : anglais
Use when the user asks for adsorption energy, binding energy, or wants to compare how strongly a molecule binds to a surface.
Langue du texte source : anglais
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.
Langue du texte source : anglais
Use when the user asks about Bader charge analysis, charge transfer, oxidation states from DFT, or electron density partitioning.
Langue du texte source : anglais
Use when the user asks about CO2 reduction reaction (CO2RR), CO2 electroreduction intermediates, Faradaic efficiency, or selectivity toward CO, methanol, methane, formic acid, etc.
Langue du texte source : anglais
Use when the user asks about COHP (Crystal Orbital Hamilton Population), chemical bonding analysis, LOBSTER output, orbital-resolved bonding, or bonding/antibonding character between atoms.
Langue du texte source : anglais
Use when the user asks to test ENCUT convergence, k-point convergence, or any parameter sweep to determine converged computational settings.
Langue du texte source : anglais
CP2K geometry optimization. Handles bulk, slab, and molecular systems with GPW method. Efficient for large systems (200+ atoms).
Langue du texte source : anglais
CP2K single point energy calculation. Uses GTH pseudopotentials, Gaussian-plane-wave (GPW) method, and DZVP basis sets for periodic DFT.
Langue du texte source : anglais
Run DeePMD-kit inference to predict energies, forces, and stresses using a trained DP model. Also covers model evaluation and testing.
Langue du texte source : anglais
Train DeePMD-kit machine learning potentials. Covers DPA-3 (recommended), se_e2_a (legacy), and fine-tuning from pretrained models.
Langue du texte source : anglais
Generate and manage DFTB+ calculations. Use when the user requests DFTB+, tight-binding DFT, SCC-DFTB, or needs fast approximate DFT for large systems or MD.
Langue du texte source : anglais
Use when the user asks about density of states (DOS), projected DOS (PDOS), d-band center, spin-resolved DOS, or electronic structure analysis from completed DFT calculations.
Langue du texte source : anglais
Convert between computational chemistry data formats using dpdata. Handles VASP, QE, CP2K, Gaussian, LAMMPS, and DeePMD formats. Essential for preparing ML potential training data.
Langue du texte source : anglais
Use when the user asks to generate a reaction energy diagram, free energy profile, potential energy surface plot, or pathway comparison diagram for catalysis or reaction mechanism studies.
Langue du texte source : anglais
Generate and manage Gaussian calculations. Use when the user requests Gaussian, G16, GJF files, or needs hybrid functionals (B3LYP), MP2, CCSD(T), or molecular quantum chemistry with Gaussian basis sets.
Langue du texte source : anglais
Use when the user asks for Gibbs free energy, zero-point energy (ZPE), thermal corrections, or thermodynamic properties from DFT + frequency data.
Langue du texte source : anglais
Generate and manage GPAW Python-based DFT calculations. Use when the user requests GPAW, Python DFT, real-space grid DFT, or LCAO-DFT with ASE integration.
Langue du texte source : anglais
Use when the user asks about HER (hydrogen evolution reaction), hydrogen adsorption free energy, or volcano plot descriptor for HER catalysts.
Langue du texte source : anglais
Automatically logs new discoveries to CLAUDE.md files. Triggers when fixing bugs, discovering pitfalls, finding performance issues, or learning new patterns in the codebase.
Langue du texte source : anglais
Run LAMMPS molecular dynamics with DeePMD-kit machine learning potentials. Use when the user wants MD simulations driven by a trained DP model.
Langue du texte source : anglais
Run LAMMPS molecular dynamics with ReaxFF reactive force field. Use when the user needs reactive MD for combustion, oxidation, corrosion, or bond breaking/forming.
Langue du texte source : anglais
Route LAMMPS molecular dynamics requests to force-field-specific sub-skills. Use when the user requests LAMMPS with a specific potential type (DeePMD, ReaxFF).
Langue du texte source : anglais