A New Kind of Atlas of Zeolite Building Blocks

Benjamin A. Helfrecht, Rocio Semino, Giovanni Pireddu, Scott M. Auerbach & Michele Ceriotti
We have analyzed structural motifs in the Deem database of hypothetical zeolites to investigate whether the structural diversity found in this database can be well-represented by classical descriptors, such as distances, angles, and ring sizes, or whether a more general representation of the atomic structure, furnished by the smooth overlap of atomic position (SOAP) method, is required to capture accurately structure–property relations. We assessed the quality of each descriptor by machine-learning the molar energy and...
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