chem-thermochemistry

What problem does it solve?

Accurately estimate gas-phase thermodynamic properties and reaction free energies without running expensive DFT thermochemistry.

Core Features & Use Cases

• Gas-phase thermodynamics (IGRRHO): Computes enthalpy H(T), entropy S(T,P), and Gibbs free energy G(T,P) for isolated molecules/species using ASE’s IdealGasThermo with ideal-gas/rigid-rotor/harmonic-oscillator assumptions.
• MLIP-powered vibrational analysis: Relaxes structures and derives vibrational frequencies via finite-difference vibrational Hessians driven by an MLIP calculator.
• Reaction thermochemistry: Parses balanced reactions and aggregates per-species contributions to produce ΔH, ΔS, and ΔG.
• Use case: Evaluate temperature- and pressure-dependent feasibility of gas-phase reaction pathways (e.g., combustion or synthesis routes) using a consistent MLIP + harmonic thermochemistry workflow.

Quick Start

Ask the skill to compute reaction thermochemistry for “2H2 + O2 -> 2H2O” at 298.15 K and 101325 Pa using the MACE-OMAT-0-small model, saving the results to an output directory of your choice.