Excluding and Including the Correct Equilibria

Use as few experiments as possible initially to get a reasonable overall fit. It is generally best to first focus on the invariant equilibria, as well as metastable states that can be estimated by excluding some phases. Crucially, any experiments for which the computed results are clearly faulty should be excluded from the final critical set, while all important invariant equilibria are calculated and included in this critical set.

If you cannot compute some invariant equilibria with intermediate phases, then it may be best to first exclude those phases from the optimization and only optimize the liquid and the most important solution phases. After you have obtained reasonable results for these phases, you can enter the intermediate phases back in again. With the variables for the optimized liquid and solid phases set fixed, you can finally optimize the intermediate phases.