Solutions · Catalysis

Catalysis: descriptor screening, volcano curves and stability-aware campaigns

The public mirror of the Catalysis depth studio. Descriptor screens and volcanoes are analytic screening aids, a barrier is computed only when a real quantum engine ran it, and candidates whose descriptors cannot be computed return no score instead of a guess.

Jobs to be done

What catalysis teams come here to do

Each job maps to a module that exists — the links go straight into the platform.

Screen candidates honestly — Descriptor-based screening (d-band / adsorption heuristics plus a CatKit slab probe); candidates whose descriptors cannot be computed return no score with a reason (/studio/catalysis-depth).
Build the mechanism — Elementary-step DAGs with BEP scaling and rate-determining-step identification (/studio/reaction-network).
Fit kinetics with error bars — Arrhenius Ea with a proper 95% confidence interval, plus Weisz-Prater and Mears transport diagnostics (/studio/kinetics).
Forecast deactivation — Fit deactivation curves, price lost activity and forecast time-on-stream decay (/studio/stability).
Plan the campaign — Assemble literature lookups, a screen, a DOE grid and fixed-bed reactor sizing into a budget-aware plan (/studio/catalysis-depth).

Modules

The real pieces behind this workflow

No roadmap items and no imagined features: every card opens a shipped module route.

See all modules

Depth studio

Catalysis Depth

Descriptor screening with undecidable flags, Sabatier volcano curves, stability forecasts and the integrated campaign planner.

Mechanism

Reaction Network

Elementary-step DAGs, BEP-scaled barriers, rate-determining steps and site-balanced coverage previews.

Kinetics

fit_arrhenius with a 95% CI, plus Weisz-Prater and Mears diagnostics that separate intrinsic kinetics from transport limits.

Lifetime

Stability & deactivation

Deactivation curve fits, the economics of lost activity, and time-on-stream decay forecasts.

Scale-up

Reactor engineering

Packed-bed pressure drop, conversion and sizing; flowsheets chain units into costing feeds.

Evidence & limits

What the outputs can honestly support

Screening-grade where true; engine-labelled everywhere.

No score is better than a fabricated score.Descriptor screens, Sabatier volcanoes and coverage previews are analytic screening aids. A barrier is COMPUTED only when a real quantum engine ran it; otherwise it is a labelled estimate. Undecidable candidates return score None with a reason. Packed-bed results are analytic estimates to confirm at pilot scale, and campaign plans are hypotheses until a human approves them.

Catalysis domain pack →Kinetics fitting →Reaction networks →Stability & deactivation →Reactor engineering →

FAQ

Questions before you start

Including the limitations we would rather state now.

What does "undecidable" mean in the screening table?

It means the descriptors needed to score that candidate could not be computed, so the platform returns no score and a reason instead of a fabricated number (client/src/pages/docs/content.jsx, domain-packs/catalysis).

Are the volcano curves experimental data?

No. They come from a labelled two-leg analytic model, not an experiment; use them to reason about trends and to plan experiments (docs/domain-packs/catalysis; visualization/reaction-dag).

How is the activation energy reported?

fit_arrhenius returns Ea with a proper 95% confidence interval from at least three temperature-rate pairs, and Weisz-Prater / Mears diagnostics separate intrinsic kinetics from transport limits (docs/kinetics/fitting).

Can I forecast how long a catalyst lasts?

The stability studio fits deactivation curves and forecasts activity decay over time-on-stream, and prices the lost activity — a screening forecast, not a lifetime guarantee (docs/stability/overview).

Is the campaign plan budget-aware?

Yes — campaign_plan combines Atlas literature lookups, screened candidates, a DOE grid and fixed-bed reactor sizing with a cost estimate (docs/domain-packs/catalysis).

Screen first, synthesize second

Run a descriptor screen with honest uncertainty bars, check stability before scale-up, and plan the campaign within a budget — free tier, no card.