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name: surfaces-interfaces-and-electrochemistry description: "Use pymatgen surface, interface, Pourbaix, Wulff-shape, work-function, substrate-matching, coherent-interface, and interfacial-reactivity workflows." disable-model-invocation: true metadata: disco-role: operating license: NOASSERTION

Surfaces, Interfaces, and Electrochemistry

Use this sub-skill when a pymatgen task involves slabs, surface energies, Wulff shapes, work functions, coherent film/substrate interfaces, ZSL substrate matching, Pourbaix diagrams, or interfacial reaction energies.

Start Here

• Read references/api-reference.md for imports, verified constructor signatures, expected objects, and data contracts.
• Read references/workflows.md for recipes covering Wulff shapes, slab surface energies, work functions, ZSL/substrate/coherent-interface matching, Pourbaix diagrams, and interfacial reactivity.
• Read references/troubleshooting.md before interpreting raw total energies, symbolic surface energies, missing ZSL matches, unexpected slab terminations, invalid Pourbaix entries, or plotting failures.
• Run scripts/surface_pourbaix_smoke.py --help to inspect the bundled no-network smoke check; run scripts/surface_pourbaix_smoke.py --json to verify tiny in-memory imports/calculations.

Route Boundaries

• Use this sub-skill for workflow-specific plotting from WulffShape, SurfaceEnergyPlotter, PourbaixPlotter, and InterfacialReactivity.plot.
• Route structure construction, slab generation basics, oxidation-state setup, and local-geometry diagnostics to ../structures-local-environments-and-transformations/.
• Route compatibility-corrected entries, formation energies, phase-diagram entry preparation, and battery workflows to ../entries-thermodynamics-and-batteries/.
• Route live Materials Project, COD, OPTIMADE, or other network data retrieval to ../external-data-access/.
• Route generic diffraction, spectrum, VTK, or visualization/backend questions to ../spectra-diffraction-and-visualization/.

Safety And Scientific Checks

• Do not treat raw DFT total energies as valid Pourbaix energies; PourbaixEntry assumes formation energies aligned to the Pourbaix hydrogen/oxygen/water convention.
• Do not compare surface energies unless slab, bulk, adsorbate, and reservoir references use compatible calculation settings and units.
• Treat negative Wulff/surface energies, missing exact endpoint entries, or symbolic chemical-potential expressions as diagnostics to resolve before ranking facets or reactions.
• Use noninteractive plotting backends in scripts, notebooks on remote systems, CI, and headless terminals.