Au-Cu alloy example

Constructing your CE model

• Specify the concentration ranges of species
  • Concentration
    • Concentration.set_conc_formula_unit()
    • Concentration.set_conc_ranges()
• Stoichiometric Constraints
  • Binary System With One Basis
  • Two sublattices
• Specify CE settings
  • Verify your structures
• Generating initial structures
  • Generating initial pool of structures
  • Generating random pool of structures
• Running calculations on generated structures
  • update_db()
• Evaluating the CE model
• Generating structures for further training
  • Generate probe structures
  • Generate ground-state structures

After constructing the CE model

• Monte Carlo Sampling
• Monitoring a MC run
• Constraining the MC sampling
• Implementing Your Own Observer
  • Implementing Your Own Constraints
  • Sampling the SGC Ensemble