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
) ofSmactStructure
s 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
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.species
SmactStructure.lattice_mat
SmactStructure.sites
SmactStructure.lattice_param
SmactStructure.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