thermo-free-energy-and-reporting

What problem does it solve?

Convert raw electronic-structure outputs and mixed energy conventions into audit-ready thermodynamic comparisons so that catalyst candidates can be fairly ranked and interpreted.

Core Features & Use Cases

• Consistent normalization: Enforces a single reference-state convention and explicit unit reporting across compared entries.
• Validation guidance: Advises exclusion of unconverged or pathological structures and highlights required corrections for free-energy estimates.
• Auditable outputs: Produces comparison-ready tables with artifact paths, value definitions, and caveats suitable for manuscript or report inclusion.
• Use Case: Prepare a ranked table of adsorption free energies for a set of slab+adsorbate simulations with clear reference states and correction notes.

Quick Start

Use the thermo-free-energy-and-reporting skill to convert validated electronic energies and corrections into a comparison-ready free-energy table with explicit units and reference conventions.