Substitution series
One parent structure, a substitution rule, and the whole space comes back ranked.
The problem
Interesting questions are rarely about one composition. They are about a family — how far can iridium be substituted before activity or stability gives way — and running that by hand one structure at a time is exactly the work that does not happen.
How it works
- Define a parent structure and a substitution rule, or paste a list of compositions.
- The series is deduplicated by canonical structure hash, so you never pay twice for the same calculation.
- Every member is screened for activity, stability and cost on the same basis.
- Results return as a ranked table with the activity-versus-cost frontier marked.
Deduplicated automatically
Repeats across a series, or across your whole account, are served from cache.
Frontier, not a single score
Multi-objective by default. A single ranked score hides the trade-off you are trying to see.
Refusals are visible
Members outside the validated domain are listed as refused, not silently dropped.
Questions
How large can a series be?
The MVP targets tens to low hundreds of members per run. Larger sweeps are on the roadmap alongside the optimiser.
Do I pay for cached members?
Cache hits are discounted — the calculation has already been done and we do not pretend otherwise.
Related
OER activity screening
Rank candidates by oxygen-evolution activity without setting up a single calculation.
Cost-per-kilogram closure
The number that decides whether a candidate is worth making.
Provenance & reproducibility
A result you cannot reproduce is an opinion.
Try it on your own chemistry
Early access includes free credits. The LCOH calculator is free and needs no account.