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Phase Diagram Skills (2 sub-skills: convex-hull, pourbaix-diagram)
Codex 또는 Claude로 설치 이 Prompt를 복사해 Codex, Claude 또는 다른 어시스턴트에 붙여 넣으면 Skill 페이지를 검토하고 설치를 진행할 수 있습니다.
SOC 직업 분류 기준
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 | phase-diagram |
| description | Phase Diagram Skills (2 sub-skills: convex-hull, pourbaix-diagram) |
Tools for thermodynamic and electrochemical phase stability analysis.
| Skill | Description |
|---|---|
| convex-hull | Thermodynamic convex hull construction, formation energies, energy above hull, decomposition products. Uses MP API and/or MACE-computed energies with pymatgen PhaseDiagram. |
| pourbaix-diagram | Pourbaix (potential-pH) diagrams for electrochemical stability. Identifies corrosion, passivation, and immunity regions using pymatgen PourbaixDiagram. |
