The smact_validity function added in PR #252 can be used to determine if a composition is "smact valid" i.e. can be charge balanced and the suggested anion is the most electronegative element in the composition. The charge balancing is determined by the available oxidation states in SMACT. A user may wish to use a different set of oxidation states which is not currently possible with the current function.
AntObi
commented
4 months ago
The
smact_validityfunction added in PR #252 can be used to determine if a composition is "smact valid" i.e. can be charge balanced and the suggested anion is the most electronegative element in the composition. The charge balancing is determined by the available oxidation states in SMACT. A user may wish to use a different set of oxidation states which is not currently possible with the current function.