Welcome to the documentation for GOFEE!

The global optimization with first-principles energy expression (GOFEE) is a global optimization method used to optimize the geometry of atomistic systems.

• Installation
  • Requirements
  • Install from source
• Getting started
• SLURM job examples
• Tutorial
  • Cu3Au2 with EMT - First search
  • Cu15 with EMT - Detailed
  • Au7 on Cu(111) with EMT
  • Modifying surrogate model
  • Searching for TiO clusters
  • Searching for the TiO2(001)-(1x4) reconstruction
• GOFEE
  • StartGenerator
  • CandidateGenerator
  • Mutations