This algorithm generates the smallest box containing the smallest repeating unit of each structure. The latter is then expanded and a new smallest-containing box is created. The dimensions of the initial box and the last box are then compared to determine in which directions the structure has expanded. Based on comparisons against with Zeo++ and visual inspection of structures where framework dimensionality disagreed, we estimate our predictions to be overall 97% accurate.
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Targeted classification of metal–organic frameworks in the Cambridge Structural Database
ccdc-opensource/science-paper-mofs-2020
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Targeted classification of metal–organic frameworks in the Cambridge Structural Database
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