القائمة
Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections)
التثبيت باستخدام Codex أو Claude انسخ هذا Prompt والصقه في Codex أو Claude أو مساعد آخر ليراجع صفحة Skill ويثبّتها لك.
استنادا إلى تصنيف SOC المهني
General-purpose research tools index: literature search, plotting, document creation, data analysis, symbolic math. READ THIS when performing non-computation tasks.
Electronic Structure Calculations (8 sub-skills: band-structure, convergence-testing, density-of-states, inverse-participation-ratio, projected-dos, scf-relax, spatially-resolved-dos, vasp-bands)
Structure Tools Skills (8 sub-skills: advanced-optimization, format-conversion, input-generation, pdf-analysis, structure-editing, structure-matching, symmetry-analysis, xrd-pattern)
Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)
Defects and Reactions (13 sub-skills: activation-relaxation-technique, adsorption-energy, configuration-coordinate, defect-thermodynamics, interstitial-defect, migration-barrier, neb-transition-state, point-defect, reaction-pathway,
High-Throughput Computational Workflows (8 sub-skills: batch-calculations, batch-screening, convergence-automation, materials-filtering, matpes-dual-static, phase-stability, property-prediction, screening-workflow)
| name | catalysis-electrochem |
| description | Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections) |
This skill group covers computational catalysis and electrochemistry workflows corresponding to VASPKIT menu 05 (tasks 501-509). It provides tools for computing thermodynamic corrections to DFT energies, analyzing reaction pathways (NEB), extracting d-band descriptors for catalytic activity, and applying transition state theory for reaction kinetics.
| Sub-Skill | Directory | Description |
|---|---|---|
| Thermal Corrections | thermal-corrections/ | Zero-point energy, thermal corrections for adsorbates and gas-phase molecules (VASPKIT 501-502). Uses ASE thermochemistry, ideal gas, and harmonic approximations. |
| NEB Analysis | neb-analysis/ | NEB path analysis, converting NEB paths to PDB trajectories, interpolating NEB images (VASPKIT 504-505). Uses ASE NEB, pymatgen, QE NEB. |
| d-Band Center | band-center/ | d-band center calculation from projected DOS (VASPKIT 503). Parse QE/VASP PDOS data for catalytic activity descriptors. |
| Reaction Kinetics | reaction-kinetics/ | Imaginary frequency correction (VASPKIT 507), half-life calculation (VASPKIT 509). Transition state theory rate constants and kinetic analysis. |
| Implicit Solvation | implicit-solvation/ | Implicit solvation models for electrode-electrolyte interfaces. VASPsol, QE+Environ, and ASE-based Born/GBSA corrections. Solvation free energies, pKa, electrochemical reaction energetics with solvent effects. |
Need free energy corrections for reaction energetics?
YES --> thermal-corrections/ (ZPE + thermal + entropy from vibrational frequencies)
Need to analyze an NEB calculation result?
YES --> neb-analysis/ (extract energies, interpolate images, convert to trajectory)
Need a catalytic activity descriptor?
YES --> band-center/ (d-band center from PDOS data)
Need reaction rate constants or half-lives?
YES --> reaction-kinetics/ (transition state theory, Eyring equation)
Need to correct for imaginary frequencies at a transition state?
YES --> reaction-kinetics/ (project out imaginary mode from ZPE sum)
Need solvation effects for electrode-electrolyte interfaces?
YES --> implicit-solvation/ (VASPsol, QE+Environ, or Born/GBSA corrections)
Need solvation free energies or pKa values?
YES --> implicit-solvation/ (implicit solvent models, Born model for ions)
ase.thermochemistry), NEB tools