The training data set is generated by calculating equilibrium compositions using Shomate equations . For each species, the standard entropy 𝑆 𝑖 ° and the standard enthalpy 𝐻 𝑖 ° are calculated for a given temperature 𝑇 according to eqs. ( ) and ( ) with the dimensionless temperature 𝑡 Sh = 𝑇 1000 K .