icet

Contents

• Cluster space
  • Setting up a cluster space
  • Interface
• Structure containers
• Optimizers
  • Overview
  • Optimizer
  • EnsembleOptimizer
  • CrossValidationEstimator
• Cluster expansions
• Tools
  • Mapping structures
  • Structure enumeration
  • Generation of special structures
  • Ground state finder
  • Convex hull construction
  • Fitting with constraints
  • Other structure tools