g(raph)-g(cbh) Documentation

• Installation
  • Prerequisites
  • Installing the Software
  • Updating the Software
• GCBH
  • Calculator
  • Attaching an ASE calculator (MACE, FAIR-Chem, NequIP)
  • Attaching modifiers to GCBH
  • input.yaml configuration reference
• Sites
  • FlexibleSites
  • SurfaceSites
  • RuleSites
• Modifiers
  • Add Monodentate
  • Add Bidentate
  • Remove Adsorbate
  • Replace Atoms/Molecules
  • Swap Atoms
  • Cluster Rotate
  • Cluster Translate
  • Modifier Adder
  • Creating New Modifiers with ParentModifier
• Command Line Tools
  • Add Mono
  • Add Bi
• Examples
  • 1. ZnO/Cu Cluster Using MACE
  • 2. Adding H2O to ASA Surface
• Helper Utilities
  • Plotting 2D Phase Diagrams
  • Using vib_corrections
• Support