analysis-router
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.
165 repo starsObserved in 1 repos
Research
Research skills
Browse reusable Agent Skills, each with a clear purpose and practical guidance.
bader-charge-analysis
Use when the user asks about Bader charge analysis, charge transfer, oxidation states from DFT, or electron density partitioning.
165 repo starsObserved in 1 repos
Research
cohp-analysis
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.
165 repo starsObserved in 1 repos
Research
dos-analysis
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.
165 repo starsObserved in 1 repos
Research
electronic-analysis
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).
165 repo starsObserved in 1 repos
Research
gibbs-free-energy
Use when the user asks for Gibbs free energy, zero-point energy (ZPE), thermal corrections, or thermodynamic properties from DFT + frequency data.
165 repo starsObserved in 1 repos
Research
her-overpotential
Use when the user asks about HER (hydrogen evolution reaction), hydrogen adsorption free energy, or volcano plot descriptor for HER catalysts.
165 repo starsObserved in 1 repos
Research
structure-fetch
Fetch crystal structures from Materials Project/OPTIMADE databases and molecules from PubChem. Search, select, and load structures into the CatGO viewer.
165 repo starsObserved in 1 repos
Research
volcano-plot
Use when the user asks about volcano plots, catalyst screening, activity descriptors, Sabatier principle, or comparing catalyst performance across a descriptor space.
165 repo starsObserved in 1 repos
Research
research[A]-exploration
ResearchPilot Research Assistant [Phase A]: Direction exploration
164 repo starsObserved in 2 repos
Research