Charge-conservation fix + NaN-safe moments + segment-set filter; plus direct DFT dipole, FreeSolv-anchored bias shift, and 5-param ΔG translator. 39 / 40 cohort entries PASS 7/7 gates.

All 14 HTTP routes with request/response schemas + the matching Python API surface.

How σ-profile generation runs end-to-end at fp64 precision while preserving five-nines correlation against the reference ground truth.

Closed-form contact + saddle + reentrant patches. 5/5 cavity unit tests at machine ε precision.

Platinum (Reference DFT) + Pro (fast tier) geometry-optimisation. Analytic gradients throughout.

Universal vendor IO. 7 formats with auto-detect. Hub-and-spoke architecture.

5-pillar vision. Reproducibility, SHA-256 audit, AI latent vectors, Parquet, legacy vault.

B3LYP/def2-SVP + D3BJ + Boys-Bernardi counterpoise on a drug × drug homodimer. ΔE_cohesion + H-bond / π-stack descriptors. Used for melting-point + crystal cohesion.

Asymmetric heterodimer DFT. ΔE_interaction (5-SCF Boys-Bernardi) + anchor-calibrated Flory-Huggins χ. Used for ASD miscibility screening.

How σ-profile correlation, energy fidelity, and audit-gate pass rates are measured and reported per drug.

Thread caps, MINAO init, coarse-fine grid, fast_gga preset. Ethanol < 12 s acceptance.

100-drug reproducible σ-profile reference. Replaces LVPP as the calibration benchmark.

ML σ-profile calibration layer + Parquet at 10⁸ scale + the downstream COSMO-RS thermodynamic predictor.