From predictions to experiments
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.
Database contents
209
zeolites
1,194
OSDAs
112,426
complexes
1,335
publications
Methods and publications
Literature
Methods to perform literature extraction
Docking algorithm
Methods to dock molecules on zeolites
Simulation benchmark
Methods to calculate binding energies
Phase competition
Using OSDB for zeolite discovery
Intergrowth
Using OSDB for intergrowth zeolites
People and support
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.