ChatMaterials Skills
Open agent skills for computational materials science, DFT workflows, and physics-oriented analysis.
Install
npx skills add chatmaterials/<repo> -g -y
Skill Index
Workflow Skills
- vasp-workflows Agent skill for VASP DFT workflow setup, convergence checks, restarts, and scheduler scripts.
- qe-workflows Agent skill for Quantum ESPRESSO workflow setup, convergence checks, restarts, and scheduler scripts.
- abinit-workflows Agent skill for ABINIT workflow setup, convergence checks, restarts, and scheduler scripts.
- wannier90-workflows Agent skill for Wannier90 input design, parent handoff checks, and localization workflows.
- wanniertools-analysis Agent skill for WannierTools surface-state, Fermi-arc, and Wilson-loop analysis.
- lammps-workflows Agent skill for LAMMPS simulation setup, force-field checks, restarts, and scheduler scripts.
Code-specific Analysis
- vasp-analysis Agent skill for VASP result analysis, including energies, DOS, bands, magnetism, voltage, and NEB.
- qe-analysis Agent skill for Quantum ESPRESSO result analysis, including energies, DOS, bands, and projected orbitals.
- abinit-analysis Agent skill for ABINIT result analysis, including energies, DOS, bands, and compact reports.
- wannier90-analysis Agent skill for Wannier90 spread, convergence, and model-quality analysis.
- lammps-analysis Agent skill for LAMMPS thermo analysis, run comparison, and stability checks.
Theme Analysis
- battery-analysis Theme-level skill for battery DFT analysis, including insertion voltage, volume change, and migration barriers.
- defect-analysis Theme-level skill for defect DFT analysis, including formation energies and structural distortion.
- magnetism-analysis Theme-level skill for magnetic DFT analysis, including moments and energy comparison across magnetic states.
- catalysis-analysis Theme-level skill for catalysis analysis, including adsorption energies, d-band centers, and reaction barriers.
- mechanics-analysis Theme-level skill for mechanics analysis, including EOS fits, elastic tensors, and stress states.
- dielectric-analysis Theme-level skill for dielectric analysis, including dielectric tensors, Born charges, and optical response.
- topology-analysis Theme-level skill for topological materials analysis, including invariants, Wilson loops, and surface spectra.
- transport-analysis Theme-level skill for transport analysis, including carrier type, effective mass, and transport trends.
- superconductivity-analysis Theme-level skill for superconductivity analysis, including electron-phonon coupling, phonons, and Tc estimates.
Validation
All repositories are regression-tested and published with GitHub Actions CI.