OSDB provides outcomes of hundreds of thousands of simulations to guide the selection of organic structure-directing agents (OSDAs) for zeolites. Along with past literature results, design principles, and binding metrics, users are encouraged to explore existing and new synthesis routes for a targeted topology. This computation-first approach may help the discovery of new frameworks.
Methods to perform literature extraction
Methods to dock molecules on zeolites
Methods to calculate binding energies
Using OSDB for zeolite discovery
Using OSDB for intergrowth zeolites
OSDB was created by Daniel Schwalbe-Koda while working at the Gómez-Bombarelli group at MIT. The work was supported by the MIT Energy Initiative under the MIT Energy Fellowship and a seed fund. Bug reports can be sent to dskoda [at] mit [dot] edu.