Fitting thermodynamic models with pycalphad
ESPEI
ESPEI, or Extensible Self-optimizing Phase Equilibria Infrastructure, is a tool for thermodynamic database development within the CALPHAD method. It uses pycalphad for calculating Gibbs free energies of thermodynamic models.
Installation Anaconda (recommended)
ESPEI does not require any special compiler, but several dependencies do. Therefore it is suggested to install ESPEI from conda-forge.
conda install -c conda-forge espei
What is ESPEI?
- ESPEI parameterizes CALPHAD models with enthalpy, entropy, and heat capacity data using the corrected Akiake Information Criterion (AICc). This parameter generation step augments the CALPHAD modeler by providing tools for data-driven model selection, rather than relying on a modeler’s intuition alone.
- ESPEI optimizes CALPHAD model parameters to thermochemical and phase boundary data and quantifies the uncertainty of the model parameters using Markov