Reaction Energy

5-30 minutesPaperCodeProduction Ready

Reaction energy, enthalpy, and Gibbs free energy

Readiness

Readiness: Production Ready
Smoke: passed_real_slurm_runner
Artifacts: verified
Production: production_pass_xtb_gfn2_reaction_energy
Storage: <5
Strategy: shared python312_slim.sif + staged xTB binary and RDKit/Python site packages
Next: Production Ready for scoped GFN2-xTB optimized neutral SMILES reaction energy. Optional hardening: expose charge/stoichiometry controls and add Psi4 thermochemistry only after broader validation.

Do not validate reaction-energy with RDKit alone. The UI promises optimized reactant/product energies and optional thermochemistry, which requires a real quantum chemistry backend. RDKit may help parse SMILES/conformers but is not sufficient for scientific reaction energy. 2026-07-09T00:49+08:00 SOP production validation: promoted from Production Blocked to Production Ready. Implemented a dedicated reaction-energy runner using RDKit ETKDG/UFF starting geometries and real GFN2-xTB optimized component energies via the staged xTB binary at /media/nik/seagate_nik/bio_server/tools/qupkake/qupkake/xtb-641/bin/xtb, run inside shared python312_slim.sif with palm_py312_site. Validated through Ubuntu runner API job 1ff04b9b2856 / Slurm job 577 on balanced isomerization CCO -> COC. Run completed in 0.255 s; atom balance C2H6O -> C2H6O; reactant energy -11.39089933698 Eh; product energy -11.386457063116 Eh; reaction energy 0.0044422738640008674 Eh = 2.7875689357631317 kcal/mol = 0.12088042883103911 eV. Artifacts verified: summary.json, results.csv, atom_balance.json, reactant_1.xyz, reactant_1_optimized.xyz, product_1.xyz, product_1_optimized.xyz, reactant/product xTB logs, slurm.out, slurm.err.