Диаграммы энергии реакций для катализа

★ 7.5 · general

energy-diagram is a Claude Code skill that generates interactive reaction free-energy profile diagrams via the catgo_catalysis_energy_diagram tool. Intermediates are drawn as horizontal line segments, transition states as cubic-spline arches, and consecutive steps are linked by dashed connectors; the tool requires Gibbs free energies (G = E_DFT + ZPE − TS) rather than raw DFT electronic energies. Multiple pathways can be overlaid on a single plot, making it straightforward to compare catalysts such as RuO2 and IrO2 across OER, HER, CO2RR, and NRR free-energy profiles. The returned JSON object — containing traces, layout, and annotations — is directly compatible with Plotly and supports SVG/PNG export. Within the CatGo workflow engine, the free_energy node collects Gibbs energies from upstream gibbs_energy nodes and assembles the diagram automatically.