菜单
Materials Databases Toolkit (2 sub-skills: 2d-semiconductors, materials-project)
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。
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,
基于 SOC 职业分类
| name | materials-databases |
| description | Materials Databases Toolkit (2 sub-skills: 2d-semiconductors, materials-project) |
This skill group covers querying and using computational materials databases for structure retrieval, property screening, and phase diagram construction. It corresponds to VASPKIT menu 07 (tasks 702, 705) and leverages the Materials Project API (mp-api) and computational 2D materials databases.
| Sub-Skill | Directory | Description |
|---|---|---|
| Materials Project | materials-project/ | Query the Materials Project API (mp-api) for structures, properties, phase diagrams, and band gaps. Search by formula, composition, or property range. (VASPKIT 702) |
| 2D Semiconductors | 2d-semiconductors/ | Access computational 2D semiconductor databases, screen 2D materials by band gap, stability, and electronic properties. (VASPKIT 705) |
Need a crystal structure for a known composition?
--> materials-project/ (search by formula or mp-id)
Need to screen materials by band gap, formation energy, or other properties?
--> materials-project/ (property-based queries)
Need a phase diagram or convex hull?
--> materials-project/ (PhaseDiagram from mp-api entries)
Need 2D material structures or properties?
--> 2d-semiconductors/ (specialized 2D databases)
Need to find stable 2D semiconductors for a specific application?
--> 2d-semiconductors/ (screen by band gap, band edge alignment)
mp-api package (pip install mp-api)MP_API_KEY environment variable)pymatgen (structure handling, phase diagram analysis)matplotlib (plotting)