Hello-QMCommunity·73 Agent Skills Included

catgo-LRG

Computational materials modeling, DFT workflows, and catalysis analysis

Builds crystal structures, surface slabs, defects, and adsorbate models, then generates ready-to-run VASP, ORCA, CP2K, and LAMMPS inputs. Automates geometry optimization, frequency, DOS, band structure, and Gibbs free energy pipelines on remote HPC clusters without manual scripting. Computes catalysis descriptors like overpotentials, adsorption energies, volcano plots, and reaction energy diagrams for faster materials screening.

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npx skills add Hello-QM/catgo-LRG --all -g -y

Available:

Tells the agent how to route materials-science requests to the right sub-skills, enforce HPC configuration checks, and run human-reviewed calculation campaigns safely.

All Skills in This Repository (73)

Pure Emerald Level Indicators

📦 In Repo

Hello-QM

catgo

Automate crystal structure manipulation and DFT/MD input generation.

vasp-md

Automates ab initio molecular dynamics simulations with VASP for finite-temperature trajectories.

orca-freq

Compute vibrational frequencies, IR intensities, and thermochemistry for molecular systems using ORCA.

siesta

Automate SIESTA DFT workflow creation, SCF setup, and geometry optimization on HPC.

substitutional-doping

Replace host atoms with dopants in structures for automated geometry optimization workflows.

strain-deformation

Apply uniaxial, biaxial, hydrostatic, and shear strains to periodic structures.

gaussian

Automate Gaussian quantum chemistry calculation setup, execution, and output management.

slab-generation

Generate crystal surface slabs from bulk structures using Miller indices, layers, and vacuum.

phonopy

Compute phonon spectra, DOS, and thermodynamic data from DFT forces.

deepmd-inference

Predict energies, forces, and stresses for atomic structures with DeePMD-kit.

energy-diagram

Generate Plotly-compatible reaction energy diagrams from Gibbs energies.

dos-analysis

Analyze DOS, PDOS, and d-band centers from completed DFT calculations.

Community

Advanced

Frequently Asked Questions

FAQPage Schema

How to install CatGo?▼

Run `npx skills add Hello-QM/catgo-LRG --all -g -y` in your terminal to install all skills in this collection globally.

What can CatGo do for materials research?▼

It builds crystal structures and surface slabs, generates DFT and MD input files, submits jobs to HPC clusters, and analyzes results like DOS, band structures, and free energy diagrams.

Which simulation codes does CatGo support?▼

It covers VASP, ORCA, CP2K, Quantum ESPRESSO, LAMMPS, Gaussian, SIESTA, ABINIT, GPAW, and DFTB+, plus machine learning potentials like MACE and DeePMD.

Can CatGo calculate catalysis overpotentials?▼

Yes. It includes dedicated pipelines for HER, OER, CO2RR, and NRR that chain geometry optimization, frequency calculations, and Gibbs energy corrections into overpotential results.

Do I need coding experience to use CatGo?▼

No. You describe the structure or calculation in plain language, and the agent builds models, prepares inputs, and manages HPC submission with review checkpoints.