PyCalphad process

  • advanced sampling algorithms
  • SymPy: Symbolic computing in python, Custom models
  • calculate (): Calculate properties with independent ΞΎ
  • equilibrium (): Free energy minimization
  • runner-up (2nd place) NASA Software of the Year 2019,

Download and install Anaconda:

Install PyCalphad: 

conda install -c pycalphad -c conda-forge pycalphad jupyter

Compose Jupyter Notebooks,

Run Jupyter Notebooks on Binder,


Otis, R. A. & Liu, Z. K. PyCalphad: CALPHAD-based computational thermodynamics in Python. J. Open Res. Softw. 5, 1 (2017).


J. Open Res. Softw. 5 (2017) 1