Structure Prediction Module

The structure prediction module implements a minimalist framework for high-throughput prediction of new compounds based on species similarity indices. The typical workflow for using this package is as follows:

1. Create a database (StructureDB) of SmactStructure s from the Materials Project.

2. Feed the database into a StructurePredictor, along with a list of chemical species, to predict potential likely structures by mutating structures in the database, such that they contain the given species.

Submodules

• Prediction Module
  • Todo:
  • StructurePredictor
    • StructurePredictor.nary_predict_structs()
    • StructurePredictor.predict_structs()
• Structure Database Module
  • StructureDB
    • StructureDB.add_mp_icsd()
    • StructureDB.add_struct()
    • StructureDB.add_structs()
    • StructureDB.add_table()
    • StructureDB.get_structs()
    • StructureDB.get_with_species()
  • parse_mprest()
• Mutation Module
  • CationMutator
    • CationMutator.complete_cond_probs()
    • CationMutator.complete_pair_corrs()
    • CationMutator.complete_sub_probs()
    • CationMutator.cond_sub_prob()
    • CationMutator.cond_sub_probs()
    • CationMutator.from_json()
    • CationMutator.get_lambda()
    • CationMutator.get_lambdas()
    • CationMutator.pair_corr()
    • CationMutator.same_spec_cond_probs()
    • CationMutator.same_spec_probs()
    • CationMutator.sub_prob()
    • CationMutator.sub_probs()
    • CationMutator.unary_substitute()
• Structure Module
  • SmactStructure
    • SmactStructure.as_poscar()
    • SmactStructure.as_py_struct()
    • SmactStructure.composition()
    • SmactStructure.from_file()
    • SmactStructure.from_mp()
    • SmactStructure.from_poscar()
    • SmactStructure.from_py_struct()
    • SmactStructure.get_spec_strs()
    • SmactStructure.has_species()
    • SmactStructure.reduced_formula()
• Substitution Probability Models
  • Todo:
  • RadiusModel
    • RadiusModel.sub_prob()
  • SubstitutionModel
    • SubstitutionModel.gen_lambda()
    • SubstitutionModel.sub_prob()
• Structure Prediction Utilities Module
  • get_sign()
  • parse_spec()
  • unparse_spec()