This directory contains the candidate pools, shaken canididate pools (and equivalent files for the ranks of polymorphs by dressed energy) for key systems explored in the work

Please note: In any files here, 'basic' refers to the average kenrel construction. Further, any noted dimensionalities (e.g 2dim) include energy as a dimension - i.e 2 dim hull uses only one ML descriptor. In shaken pool files x_err corresponds to the assumed random error in energies (kJ/mol). 0_err therefore equates to unperturbed candidate pools. Each shaken pool has 250 iterations (and therefore 250 'different' candidate pools in the array. Unperturbed pools have 'two' identical candidate pools in the array, this second pool exists merely as a sanity check to ensure no unwanted pertubations have occured.


If a filename does not specify kernel type (adapted vs average/basic) it can be assumed to be adapted. If the SOAP cut-off is not specified, it can be assumed to be 4 angstroms
