Add calibrated redox screening analysis

README.md

@@ -24,6 +24,7 @@ python -m sphinx -b html docs docs/_build/html   # open docs/_build/html/index.h
 - Thermochemistry calculations for molecular systems
 - DFTB+ geometry optimization, Hessian, and normal-mode integration
 - Stepwise and overall reference-calibrated reduction potentials
+- Structure-aware redox datasets, grouped delta-model validation, and Pareto selection
 - Readers for DFTB+ `.gen`, XYZ, and vibrational frequency files
 - Runtime type checking for public API calls
 - Test coverage for parsing, thermochemistry, and optional DFTB+ execution paths

ThermoScreening/thermo/__init__.py

@@ -16,3 +16,11 @@
 from .ensemble import boltzmann_weights, ensemble_free_energy, lowest_gibbs, EnsembleThermo
 from .kinetics import eyring_rate_constant, wigner_tunneling_correction
 from .pka import pKa, calibrate_proton_reference, PROTON_AQUEOUS_FREE_ENERGY_KCAL
+from .redox_screening import (
+    DeltaRedoxModel,
+    audit_redox_dataset,
+    balanced_group_folds,
+    canonical_structure_identity,
+    grouped_delta_validation,
+    pareto_front,
+)