Nanoporous Materials ORG

Material Databases

This page contains links to downloadable sets of hypothetical (predicted) porous materials. If you use any of these sets in your research, please reference it using the reference provided.
  • Porous Polymer Network (PPN) Materials - R.L. Martin, C.M. Simon, B. Smit, M. Haranczyk - In-silico design of porous polymer networks: high-throughput screening for methane storage materials - Journal of the American Chemical Society 136 (2014) 5006-5022 - download tarball
  • MOF-5 Analogues - R.L. Martin, L.-C. Lin, K. Jariwala, B. Smit, M. Haranczyk - Mail-order MOFs: designing isoreticular MOF-5 analogues comprising commercially available organic molecules - Journal of Physical Chemistry C 117 (2013) 12159-12167 - download tarball
  • Diamond Analogues - M. Haranczyk, L.-C. Lin, K. Lee, R.L. Martin, J.B. Neaton, B. Smit - Methane storage capabilities of diamond analogues - Physical Chemistry Chemical Physics 15 (2013) 20937-20942 - download tarball
  • 3D COF database - R.L. Martin, C.M. Simon, B. Medasani, D.K. Britt, B. Smit, M. Haranczyk - In silico design of 3D porous covalent organic frameworks via known synthesis routes and commercially available species - Journal of Physical Chemistry C - DOI: 10.1021/jp507152j - download tarball and the results table.

  • CCXL molecular materials - M. Bernabei, R. Perez Soto, I. Gomez Garcia, M. Haranczyk - under review - download tarball

The development of the above datasets was funded by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences through the Nanoporous Materials Genome Center under awards DE-FG02-17ER16362 and DE-FG02-12ER16362.

Website maintained by M. Haranczyk. Last update on Feb 5 2019.