Open Source Software

OpenCalphad

Developed by Professor Bo Sundman (one of the original CALPHAD pioneers) using the Fortran programing language. It includes a database format compatible with Thermo-Calc TDB files and supports thermodynamic and equilibrium calculations. To enable broader compatibility and integration within the Integrated Computational Materials Engineering (ICME) framework, OpenCalphad Application Software Interface (OCASI) is callable from other programming languages including C++ and Python.

PyCalphad

A Python-based open-source package that offers a programmable interface for CALPHAD calculations. It supports phase diagram generation, property evaluation, and coupling with uncertainty quantification frameworks.

ESPEI

ESPEI is an acronym for Extensible Self-optimizing Phase Equilibria Infrastructure. It works with PyCalphad to perform parameter optimization from experimental data using Bayesian methods. It enables the creation and refinement of thermodynamic databases from scratch.

Kawin

Software for multicomponent precipitation and diffusion simulations coupled to CALPHAD. It is an implementation of the Kampmann-Wagner Numerical model of precipitation (concomitant nucleation, growth, and coarsening).

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