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SkillsMP ha recopilado 89 skills de Hello-QM/catgo-LRG. Abre una skill para revisar su origen y sus detalles.
Mostrando 40 de 89 skills recopiladas.
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.
Idioma del texto original: inglés
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.
Idioma del texto original: inglés
Route computational chemistry requests to the correct software and task skill. Entry point for all CatGo agent interactions.
Idioma del texto original: inglés
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 →…
Idioma del texto original: inglés
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…
Idioma del texto original: inglés
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",…
Idioma del texto original: inglés
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…
Idioma del texto original: inglés
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…
Idioma del texto original: inglés
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…
Idioma del texto original: inglés
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…
Idioma del texto original: inglés
Routes troubleshooting requests to vasp_errors, convergence_issues, or workflow_errors sub-skills based on the type of problem.
Idioma del texto original: inglés
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…
Idioma del texto original: inglés
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.
Idioma del texto original: inglés
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).
Idioma del texto original: inglés
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.
Idioma del texto original: inglés
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.
Idioma del texto original: inglés
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.
Idioma del texto original: inglés
Generate and manage ABINIT DFT calculations. Use when the user requests ABINIT, or needs DFPT phonons, GW calculations, or BSE optical spectra.
Idioma del texto original: inglés
Use when the user asks for adsorption energy, binding energy, or wants to compare how strongly a molecule binds to a surface.
Idioma del texto original: inglés
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.
Idioma del texto original: inglés
Use when the user asks about Bader charge analysis, charge transfer, oxidation states from DFT, or electron density partitioning.
Idioma del texto original: inglés
Use when the user asks about CO2 reduction reaction (CO2RR), CO2 electroreduction intermediates, Faradaic efficiency, or selectivity toward CO, methanol, methane, formic acid, etc.
Idioma del texto original: inglés
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.
Idioma del texto original: inglés
Use when the user asks to test ENCUT convergence, k-point convergence, or any parameter sweep to determine converged computational settings.
Idioma del texto original: inglés
CP2K geometry optimization. Handles bulk, slab, and molecular systems with GPW method. Efficient for large systems (200+ atoms).
Idioma del texto original: inglés
CP2K single point energy calculation. Uses GTH pseudopotentials, Gaussian-plane-wave (GPW) method, and DZVP basis sets for periodic DFT.
Idioma del texto original: inglés
Run DeePMD-kit inference to predict energies, forces, and stresses using a trained DP model. Also covers model evaluation and testing.
Idioma del texto original: inglés
Train DeePMD-kit machine learning potentials. Covers DPA-3 (recommended), se_e2_a (legacy), and fine-tuning from pretrained models.
Idioma del texto original: inglés
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.
Idioma del texto original: inglés
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.
Idioma del texto original: inglés
Convert between computational chemistry data formats using dpdata. Handles VASP, QE, CP2K, Gaussian, LAMMPS, and DeePMD formats. Essential for preparing ML potential training data.
Idioma del texto original: inglés
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.
Idioma del texto original: inglés
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.
Idioma del texto original: inglés
Use when the user asks for Gibbs free energy, zero-point energy (ZPE), thermal corrections, or thermodynamic properties from DFT + frequency data.
Idioma del texto original: inglés
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.
Idioma del texto original: inglés
Use when the user asks about HER (hydrogen evolution reaction), hydrogen adsorption free energy, or volcano plot descriptor for HER catalysts.
Idioma del texto original: inglés
Automatically logs new discoveries to CLAUDE.md files. Triggers when fixing bugs, discovering pitfalls, finding performance issues, or learning new patterns in the codebase.
Idioma del texto original: inglés
Run LAMMPS molecular dynamics with DeePMD-kit machine learning potentials. Use when the user wants MD simulations driven by a trained DP model.
Idioma del texto original: inglés
Run LAMMPS molecular dynamics with ReaxFF reactive force field. Use when the user needs reactive MD for combustion, oxidation, corrosion, or bond breaking/forming.
Idioma del texto original: inglés
Route LAMMPS molecular dynamics requests to force-field-specific sub-skills. Use when the user requests LAMMPS with a specific potential type (DeePMD, ReaxFF).
Idioma del texto original: inglés