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 construction of surface phase diagram.

This program uses the energies calculated from density functional theory (DFT) to calculate the surface free energy of each reconstructions.

If you have any questions or issues, please contact:

Xinhao Li, xinhao.li@columbia.edu

Contents:

• Introduction
  • Overview
  • Architecture
• Installation
  • Requirements
  • Installation using pip
  • Installation from source code
  • Additional requirements
  • Installation test (This needs to further check)
• Theory
  • Surface energy
  • Surface enumeration
• Tutorials
  • Slab Model Surface Enumeration
  • Surface Phase Diagram Construction
• Modules
  • core
  • error
  • analysis
  • plot
  • util
• How to cite

Indices and tables

• Index

• Module Index

• Search Page