Structure prediction dataset

Publication: Unbiased structure prediction of sophisticated cage structures

Code: topology_scrambler

M9 cages from structure prediction with genetic algorithm

This dataset initially shows energy vs. number of building blocks in a structure, only for structures with E_b less than 1. This will contain multiple stoichiometries for the same number of building blocks, and for each structure you can find out their stoichiometry from the stoichstring in the property box on the bottom right.

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Atomistic structure prediction

This dataset contains the predicted atomistic structure of s=2:3 for m=1,2,3,4 for a specific diamine and trialdehyde. The default view also shows the relative GFN2-xTB energy versus the numnber of building blocks to seperate the data by m.

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