Welcome to surface-pd’s documentation!
The Surface Phase Diagram Generator (surface-pd, the abbreviation)is an open-source Python package designed to automate the surface reconstruction enumeration and plotting surface phase diagram.
This program uses the density functional theory (DFT) energies to calculate the surface free energy of each reconstruction. It can be directly used to do surface enumeration for catalysts, electrodes, and metals surfaces as well as corrosion on the surfaces.
If you have any questions or issues, please contact:
Xinhao Li, xinhao.li@columbia.edu and Alexander Urban, a.urban@columbia.edu
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