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(-1) Si 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. The database has been deposited in the publicly available PCOD database and in www.hypotheticalzeolites.net/database/deem/.

We present a database of computationally predicted zeolite-like materials. The materials were identified by a Monte Carlo search of Si atom positions as the number of unique atoms, density, space group, and unit cell of the crystalline material was systematically explored. Over 2.7M unique structures were identified, with roughly 10% within the +30 kJ/mol Si energetic band above α-quartz in which the known zeolites lie. Predicted structures within this band have geometric and topological characteristics similar to that of the known zeolites. Known zeolites are shown to lie on the low-density edge of the distribution of predicted structures. Dielectric constants and X-ray powder diffraction patterns are calculated. Strategies for chemical synthesis of these materials are discussed, a low-density subset of the materials is identified as particularly interesting, and the complementarity of these materials to high-throughput methods is discussed. These structures have been deposited in two publicly available databases.