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