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Michael Deem's PCOD database of Predicted Zeolitic Structures

Deem, Michael W

These are the SLC 'good' sections of version 2.1 of Michael Deem's database of predicted zeolite structures.  Version 1 was published in M. W. Deem, R. Pophale, P. A. Cheeseman, and D. J. Earl, ``Computational Discovery of New Zeolite-Like Materials,'' with cover image, J. Phys. Chem. C 113 (2009) 21353-21360. Version 2 was published in R. Pophale, P. A. Cheeseman, and M. W. Deem,  "A Database of New Zeolite-Like Materials," Phys. Chem. Chem. Phys. 13 (2011) 12407-12412:

"We here describe a database of computationally predicted zeolite-like materials. These crystals were discovered by a Monte Carlo search for zeolite-like materials. Positions of Si atoms as well as unit cell, space group, density, and number of crystallographically unique atoms were explored in the construction of this database. The database contains over 2.6 M unique structures. Roughly 15% of these are within +30 kJ mol−1Si of α-quartz, the band in which most of the known zeolites lie. These structures have topological, geometrical, and diffraction characteristics that are similar to those of known zeolites. The database is the result of refinement by two interatomic potentials that both satisfy the Pauli exclusion principle."

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