symmy596/SurfinPy: SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases

  • Joshua S. Tse (Creator)
  • Marco Molinari (Creator)
  • Stephen C. Parker (Creator)
  • Adam R. Symington (Creator)



    Release following peer review and acceptance in the journal of open source software. SurfinPy is a python module for generating phase diagrams from Density Functional Theory data. The previous code release, reported in Adam R. Symington et. al., calculated the surface free energy under different external conditions, and used these surface free energies to generate phase diagrams. These phase diagrams can and have been used to provide an understanding of surface composition under various environmental conditions, thus providing crucial information for a range of materials science problems. In this new release, the code has been expanded to generate phase diagrams for bulk phases, as well as surface phases.
    Date made available2022

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