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.