• High-throughput modeling: Two steps
  • Model parameter generation: Derivatives
    • Optimal combination of model fitness and complexity
  • Markov Chain Monte Carlo (MCMC) optimization: Phase equilibrium data


JOM 69 (2017) 886, MRS Comm. 9 (2019) 618


ESPEI tools

Bocklund, B., Otis, R., Egorov, A., Obaied, A., Roslyakova, I. & Liu, Z. K. ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg. MRS Commun. 9, 618–627 (2019).



ESPEI parameter selection

ESPEI actual likelihood