Data for "Unbiased structure prediction of sophisticated cage structures"

Archives of atomlite databases containing data of models generated in "Unbiased structure prediction of sophisticated cage structures", DOI: TBD

There are five atomlite databases (structures and properties can be read from them using the topology_scrambler code, or any other atomlite scripts).

cu18.db: Prediction of heteroleptic M9 structures, including all structures for all four building block runs through the hierarchical genetic algorithm, including all stoichiometries.

tri_di.db: Prediction of tritopic + ditopic containing structures, including structures not present in the final manuscript. This does not include the parameter optimised structures.

four_comp.db: Prediction of four component stirrup structures, including all other building block configurations and structures evaluated

atomistic.db: Atomistic structure prediction dataset, including all evaluated structures

starships.db: Prediction of starship structures, including all tested stoichiometries. Reproduction of