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:
Create a database (
StructureDB) ofSmactStructures from the Materials Project.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
- Structure Database Module
- Mutation Module
CationMutatorCationMutator.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
SmactStructureSmactStructure.speciesSmactStructure.lattice_matSmactStructure.sitesSmactStructure.lattice_paramSmactStructure.as_poscar()SmactStructure.composition()SmactStructure.from_file()SmactStructure.from_mp()SmactStructure.from_poscar()SmactStructure.from_py_struct()SmactStructure.get_spec_strs()SmactStructure.has_species()
- Substitution Probability Models
- Structure Prediction Utilities Module