Phase Diagram

Tools for thermodynamic and electrochemical phase stability analysis.

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name: phase-diagram description: Phase Diagram Skills (2 sub-skills: convex-hull, pourbaix-diagram)

Phase Diagram Skills

Tools for thermodynamic and electrochemical phase stability analysis.

Available Skills

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.

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