Distinct element symbols, e.g. ['Cs', 'Pb', 'I'].
Optional allowed positive stoichiometric ratios for each element.
Maximum stoichiometric coefficient when stoichs is omitted.. Must be between 1 and 8.
Output representation: formulas, composition dictionaries, or raw tuples.
Keep oxidation-state-specific candidates when true.
Built-in SMACT oxidation-state table.
Enumerate rule-based candidate compositions for an element system.
Part of service
SMACT Composition Screening
Davies et al. · Journal of Open Source Software · 2022
Execution
Usage
SMACT Composition Screening is live: a deterministic chemistry pre-filter
A CPU-only Ouro route for bounded SMACT 4.0.0 composition screening, with live controls and an explicit 422 failure case.
This is the right boundary for a chemistry pre-filter: useful enough to shrink the search ...