Data for "Predicting stable cage structures by enumerating stoichiometry and topology"

Archives of atomlite databases and structures (as .mol files) containing data of models generated in TBD, DOI: TBD There are four atomlite databases (structures and properties can be read from them using the topology_scrambler code, or any other atomlite scripts). genetic4.db: Prediction of heteroleptic M9 structures, including all structures for all four building block runs through the hierarchical genetic algorithm, including all stoichiometries. mgencs2.db: Prediction of tritopic + ditopic containing structures, including structures not present in the final manuscript. This does not include the parameter optimised structures. mgencs3.db: Prediction of four component stirrup structures, including all other building block configurations and structures evaluated mgencs6.db: Atomistic structure prediction dataset, including all evaluated structures