Tutorials

The following tutorials explain the method of surface-pd usage.

• Executable Python examples
  • Slab and enumeration setup
  • Surface-energy calculation
• Slab model surface enumeration
  • Slab model preparation
  • Input json file
  • Command line execution
• Surface Phase Diagram Construction
  • Overview
  • Data File Format
    • Required Columns
    • Example Data File
  • Basic Usage
    • Command Line Interface
    • Required Arguments
    • Optional Arguments
  • Examples
    • Interactive 3D Phase Diagram
    • Color by Lithium Content
    • Color by Oxygen Content
    • Custom Temperature Range
    • Save Plot to File
  • Understanding the Output
  • Reference-Energy Metadata
  • Troubleshooting
    • Column Name Errors
    • Reference Metadata Errors
    • Missing Required Arguments
  • Advanced Topics
    • One or Two Data Files
    • Custom Reference Energies
  • See Also