• 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).

https://www.cambridge.org/core/product/identifier/S2159685919000594/type/journal_article

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ESPEI parameter selection

ESPEI actual likelihood