thermo-free-energy-and-reporting

Normalize adsorption free energies by enforcing a single reference-state convention and explicit unit reporting across slab, adsorbed, and gas-phase entries to produce a comparison-ready ranked table.

Report thermodynamic corrections by applying validated electronic energies and required corrections to generate auditable tables with artifact paths, value definitions, and caveats suitable for manuscript inclusion.

Compare pathway energies by converting mixed electronic-structure conventions into a single fixed reference-state convention with explicit units, enabling fair thermodynamic comparisons and candidate ranking.

Validated converged electronic energies are required to calculate free-energy summaries, as unconverged or pathological structures should be excluded to ensure accurate thermodynamic normalization.

Exclude unconverged or pathological structures during normalization and highlight required corrections for free-energy estimates to ensure audit-ready thermodynamic comparisons and accurate catalyst ranking.