Usage

• Installation
• Tutorials
  • 1. Model
    • 1.1 Structural information of the model
    • 1.2 Graphene
    • 1.3 Magic-angle graphene
    • 1.4 Nanotube
  • 2. Thermodynamics
    • 2.1 Thermodynamic correction
      • 2.1.1 Theory
      • 2.1.1 Free gas
      • 2.1.2 Adsorbed gas
    • 2.2 Ab initio thermodynamics
      • 2.2.1 Theory
      • 2.2.2 Phase Diagrams (T-p)
      • 2.2.3 Phase Diagrams (T)
      • 2.2.4 Phase Diagrams (p)
  • 3. Surface
    • 3.1 Structural information of surface
    • 3.2 Adsorption potential energy surface
      • 3.2.1 Generate model file
      • 3.2.2 Extract data
    • 3.3 Generate all surfaces with a given maximum Miller index