vasp-workflows
Agent skill for VASP DFT workflow setup, convergence checks, restarts, and scheduler scripts.
skillsagent-skillschatmaterialsmaterials-science
ChatMaterials Skills
Published agent skills for computational materials science, from code-specific DFT workflows to physics-theme analysis for batteries, defects, magnetism, catalysis, mechanics, dielectric response, topology, transport, and superconductivity.
20Published repositories
6Workflow-focused skills
14Analysis-focused skills
Workflow Skills
6 repositories
qe-workflows
Agent skill for Quantum ESPRESSO workflow setup, convergence checks, restarts, and scheduler scripts.
skillsagent-skillschatmaterialsmaterials-science
abinit-workflows
Agent skill for ABINIT workflow setup, convergence checks, restarts, and scheduler scripts.
skillsagent-skillschatmaterialsmaterials-science
wannier90-workflows
Agent skill for Wannier90 input design, parent handoff checks, and localization workflows.
skillsagent-skillschatmaterialsmaterials-science
wanniertools-analysis
Agent skill for WannierTools surface-state, Fermi-arc, and Wilson-loop analysis.
skillsagent-skillschatmaterialsmaterials-science
lammps-workflows
Agent skill for LAMMPS simulation setup, force-field checks, restarts, and scheduler scripts.
skillsagent-skillschatmaterialsmaterials-science
Code-specific Analysis
5 repositories
vasp-analysis
Agent skill for VASP result analysis, including energies, DOS, bands, magnetism, voltage, and NEB.
skillsagent-skillschatmaterialsmaterials-science
qe-analysis
Agent skill for Quantum ESPRESSO result analysis, including energies, DOS, bands, and projected orbitals.
skillsagent-skillschatmaterialsmaterials-science
abinit-analysis
Agent skill for ABINIT result analysis, including energies, DOS, bands, and compact reports.
skillsagent-skillschatmaterialsmaterials-science
wannier90-analysis
Agent skill for Wannier90 spread, convergence, and model-quality analysis.
skillsagent-skillschatmaterialsmaterials-science
lammps-analysis
Agent skill for LAMMPS thermo analysis, run comparison, and stability checks.
skillsagent-skillschatmaterialsmaterials-science
Theme Analysis
9 repositories
battery-analysis
Theme-level skill for battery DFT analysis, including insertion voltage, volume change, and migration barriers.
skillsagent-skillschatmaterialsmaterials-science
defect-analysis
Theme-level skill for defect DFT analysis, including formation energies and structural distortion.
skillsagent-skillschatmaterialsmaterials-science
magnetism-analysis
Theme-level skill for magnetic DFT analysis, including moments and energy comparison across magnetic states.
skillsagent-skillschatmaterialsmaterials-science
catalysis-analysis
Theme-level skill for catalysis analysis, including adsorption energies, d-band centers, and reaction barriers.
skillsagent-skillschatmaterialsmaterials-science
mechanics-analysis
Theme-level skill for mechanics analysis, including EOS fits, elastic tensors, and stress states.
skillsagent-skillschatmaterialsmaterials-science
dielectric-analysis
Theme-level skill for dielectric analysis, including dielectric tensors, Born charges, and optical response.
skillsagent-skillschatmaterialsmaterials-science
topology-analysis
Theme-level skill for topological materials analysis, including invariants, Wilson loops, and surface spectra.
skillsagent-skillschatmaterialsmaterials-science
transport-analysis
Theme-level skill for transport analysis, including carrier type, effective mass, and transport trends.
skillsagent-skillschatmaterialsmaterials-science
superconductivity-analysis
Theme-level skill for superconductivity analysis, including electron-phonon coupling, phonons, and Tc estimates.
skillsagent-skillschatmaterialsmaterials-science