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.
Part of service
SMACT Composition Screening
Enumerate rule-based candidate compositions for an element system.
Davies et al. · Journal of Open Source Software · 2022
Execution
Usage