Au-Cu alloy example

Constructing your CE model

• Specify the concentration ranges of species
  • Concentration
    • Concentration.__init__()
    • Concentration.todict()
    • Concentration.from_dict()
    • Concentration.is_valid_conc()
    • Concentration.add_usr_defined_eq_constraints()
    • Concentration.add_usr_defined_ineq_constraints()
    • Concentration.set_conc_ranges()
    • Concentration.set_conc_formula_unit()
    • Concentration.get_individual_comp_range()
    • Concentration.get_random_concentration()
    • Concentration.trivial_bounds
    • Concentration.get_conc_min_component()
    • Concentration.get_conc_max_component()
    • Concentration.to_float_conc()
    • Concentration.conc_in_int()
    • Concentration.get_concentration_vector()
    • Concentration.is_valid()
    • Concentration.clease_objtype
    • Concentration.load()
    • Concentration.save()
• 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