mfsig.com · recipe registry · 2.0updated 2026-06-03

Validated recipes

Each recipe pins one combination of geometry, functional, basis, cavity radii, solvent model and post-DFT processing. Every recipe is validated leave-one-out against FreeSolv anchors and signed into the .mfsig file via the registry SHA. Recipes outputs are stored in mfsig_version 2.5-multivariant — multiple recipes can coexist in one signed file.

See /factory for reproducibility recipes + tier ladder

in validation · not yet productionv0.92.0wB97M-V / def2-TZVPP / C-PCM ε=80 / Bondi

v0.92.0 upgrades the basis from def2-SVP to def2-TZVPP. It's registered and being head-to-head validated, but is not yet at atlas scale — so the production recipe customers receive is v0.91.1 (shown below) until the TZVPP validation completes.

Factory pipeline + audit commands →

PRODUCTION RECIPE · current default

`v0.91.1` — production σ-profile recipe

PRODUCTION

This is the production σ-profile recipe — wB97M-V / def2-SVP + Bondi cavity + C-PCM ε=80, via gpu4pyscf, with xtb_relax preopt: recipe SHA-pinned, vendor patches SHA-validated, fully reproducible. It's what every order is generated with today. v0.92.0 (TZVPP) is in validation.

v0.91.1 — production drug recipe

MF3-auditedcatalog

SCF : wB97M-V + VV10 (built into wB97M-V — no external D3/D4 correction) / def2-SVP

cavity : Bondi 1964 + P1 ghost-exclusion patch (vendor/gpu4pyscf, hash-pinned)

solvent: C-PCM (gpu4pyscf, vendor-patched) (water) + Klamt-purge (segment_area_floor = 1e-9 Å²)

ensem. : single conformer (xtb-relaxed) (n=1)

Registry version 2.0 ·1 catalog · 0 premium-internal · 0 deprecated

Each recipe SHA + methodology hash pinned in every produced .mfsig · schema v2.5-multivariant · Ed25519-signed ownership chain

Validated recipes

v0.91.1 — production σ-profile recipe

`v0.91.1` — production σ-profile recipe