Hello-QM/catgo-LRG agent skills

Drive a file-first, agent-in-the-loop computational campaign via a folder + markdown tree (no DB).

Hello-QM/catgo-LRG

Run LAMMPS molecular dynamics with DeePMD-kit machine learning potentials.

Hello-QM/catgo-LRG

Compute adsorption/reaction Gibbs free energies, free-energy diagrams, and electrochemical overpotentials (HER/ORR/OER/CO2RR/NRR) with VASP.

Hello-QM/catgo-LRG

Generate and manage ABINIT DFT calculations. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to place an adsorbate molecule on a surface, find adsorption sites, or set up a surface+adsorbate model for DFT.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks for adsorption energy, binding energy, or wants to compare how strongly a molecule binds to a surface.

Hello-QM/catgo-LRG

A skill your agent uses 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…

Hello-QM/catgo-LRG

One-shot recipes for adding, deleting, moving, and replacing individual atoms in the active CatGo viewer structure.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks about Bader charge analysis, charge transfer, oxidation states from DFT, or electron density partitioning.

Hello-QM/catgo-LRG

One-shot CatGo DAG workflow construction. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG

Train DeePMD-kit machine learning potentials. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG

A skill your agent uses 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…

Hello-QM/catgo-LRG

Use AmberTools antechamber for molecular force field parameterization.

Hello-QM/catgo-LRG

Convert between computational chemistry data formats using dpdata.

Hello-QM/catgo-LRG

Convert molecular file formats using Open Babel. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG

One-shot recipes for adding, removing, or repositioning molecular fragments (adsorbates, water layers, ion clusters) on the active CatGo viewer structure.

Hello-QM/catgo-LRG

Route DeePMD-kit requests to training or inference sub-skills.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks about CO2 reduction reaction (CO2RR), CO2 electroreduction intermediates, Faradaic efficiency, or selectivity toward CO, methanol, methane, formic acid, etc.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks about COHP (Crystal Orbital Hamilton Population), chemical bonding analysis, LOBSTER output, orbital-resolved bonding, or bonding/antibonding character…

Hello-QM/catgo-LRG

A skill your agent uses when the user asks for systematic element substitution, combinatorial materials screening, high-throughput composition search, or multi-site replacement across different…

Hello-QM/catgo-LRG

A skill your agent uses 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…

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to test ENCUT convergence, k-point convergence, or any parameter sweep to determine converged computational settings.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to create point defects such as vacancies, substitutional defects, or interstitial atoms in a crystal structure.

Hello-QM/catgo-LRG

Generate and manage DFTB+ calculations. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG

A skill your agent uses 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.

Hello-QM/catgo-LRG

A skill your agent uses 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…

Hello-QM/catgo-LRG

Generate and manage Gaussian calculations. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks for Gibbs free energy, zero-point energy (ZPE), thermal corrections, or thermodynamic properties from DFT + frequency data.

Hello-QM/catgo-LRG

Generate and manage GPAW Python-based DFT calculations. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks about HER (hydrogen evolution reaction), hydrogen adsorption free energy, or volcano plot descriptor for HER catalysts.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to build a heterostructure, interface, van der Waals stack, substrate-film system, or lattice-matched bilayer from two different materials.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to intercalate atoms or ions between layers, insert lithium into a cathode, or place species in interlayer gaps of a layered material.

Hello-QM/catgo-LRG

Automatically logs new discoveries to CLAUDE.md files. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG

Run LAMMPS molecular dynamics with ReaxFF reactive force field.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to reproduce the Kreitz 2021 Ni surface benchmark, run the MACE Ni benchmark, or compare a machine-learning potential (MACE, CHGNet, M3GNet) against DFT-D3…

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to create a moire pattern, twisted bilayer structure, magic angle graphene, or any twisted 2D heterostructure.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to build a nanotube, roll up a 2D sheet into a tube, create a carbon nanotube (CNT), boron nitride nanotube (BNNT), or specify chiral indices (n, m).

Hello-QM/catgo-LRG

A skill your agent uses when the user asks about NRR (nitrogen reduction reaction), ammonia synthesis, N2 fixation, or the electrochemical reduction of N2 to NH3 on a catalyst surface.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks about OER (oxygen evolution reaction) overpotential, water oxidation catalysis, or the 4-electron water splitting pathway on a surface catalyst.

Hello-QM/catgo-LRG

Generate ORCA input files for TD-DFT UV-Vis calculations and parse/plot the resulting absorption spectrum.

Hello-QM/catgo-LRG

Generate and manage Quantum ESPRESSO (pw.x) DFT calculations.

Hello-QM/catgo-LRG

Generate and manage SIESTA DFT calculations. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to generate a surface slab from a bulk crystal, specifying Miller indices, number of layers, vacuum thickness, or supercell size.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to apply strain, deformation, lattice distortion, or mechanical loading to a periodic structure (uniaxial, biaxial, hydrostatic, or shear).

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to build, modify, or prepare atomic structures: slabs, adsorbates, supercells, doping, defects, or fetching from databases.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks to dope a material, substitute one element for another, create alloy surfaces, or introduce heteroatoms into a structure.

Hello-QM/catgo-LRG

A skill your agent uses when the user asks about volcano plots, catalyst screening, activity descriptors, Sabatier principle, or comparing catalyst performance across a descriptor space.

Hello-QM/catgo-LRG

A skill your agent uses 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.

Hello-QM/catgo-LRG