菜单
Bonding Analysis (10 sub-skills: bader2pqr, bader-charge, charge-density, charge-density-difference, charge-format-conversion, elf-analysis, lobster-cohp, orbital-projection, planar-charge, stm-simula
用 Codex 或 Claude 帮你安装 复制这段 Prompt，粘贴到 Codex、Claude 或其他助手里，让它检查 Skill 页面并帮你完成安装。
基于 SOC 职业分类
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)
Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections)
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,
| name | bonding-analysis |
| description | Bonding Analysis (10 sub-skills: bader2pqr, bader-charge, charge-density, charge-density-difference, charge-format-conversion, elf-analysis, lobster-cohp, orbital-projection, planar-charge, stm-simula |
Chemical bonding analysis using Quantum ESPRESSO and Python post-processing tools.
| Sub-Skill | Directory | Description |
|---|---|---|
| Charge Density Analysis | charge-density/ | Total charge, charge difference, deformation density plots (2D slices, 1D profiles) via pp.x |
| ELF Analysis | elf-analysis/ | Electron Localization Function for bond character identification (covalent/ionic/metallic) |
| Bader Charge Analysis | bader-charge/ | Bader charge partitioning for charge transfer and oxidation states; includes Lowdin charge fallback via projwfc.x |
| Orbital Projection | orbital-projection/ | Projected DOS, fat bands, orbital hybridization, and crystal field splitting via projwfc.x |
All bonding analyses follow the same initial step:
pw.x (self-consistent field)pp.x, projwfc.x, or external toolspw.x, pp.x, projwfc.x)numpy, scipy, matplotlib, pymatgen, asebader binary (pip install or download)