OSDB

OSDB

A database of organic structure-directing agents for zeolites

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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 zeodb [at] mit [dot] edu.