A Database of New Zeolite-Like Materials

Michael Deem
Rice University

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
2.6M unique structures. Roughly 15% of these are within +30 kJ/molSi of
alpha-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. The database has been deposited in the publicly available
PCOD database and www.hypotheticalzeolites.net/database/deem/.

Presentation (PowerPoint File)

Back to Workshop IV: Physical Frameworks for Sampling Chemical Compound Space