(18c) Materials Design Workbench: An Open-Access Database for Materials and Molecular Design

Ferguson, G. A., Argonne National Laboratory
Greeley, J., Center for Nanoscale Materials
Zapol, P., Argonne National Laboratory
Nestorov, S. E., University of Chicago
Foster, I. T., Argonne National Laboratory and University of Chicago
Landis, D., Technical University of Denmark
Jacobsen, K. W., Technical University of Denmark
Bligaard, T., Technical University of Denmark

The use of modern computing resources and efficient computational chemistry software packages has resulted in the production an extraordinary amount of computational data related to materials and catalytic problems. Very few such data, however, are available for public browsing; they tend to be stored locally and are rarely publically disseminated. A significant reason for this is absence of an easy to use, open-access public database for computational materials and molecular data. To address this problem, we are implementing an open-access database, the Materials Design Workbench (MDW), that will store data from computational chemistry software. The data are in a form that can be conveniently searched, visualized, analyzed, and retrieved by users.

            The implementation of the Materials Design Workbench is a collaboration between scientists at Argonne National Laboratory, the University of Chicago, the Center for Sustainable Energy through Catalysis at the Stanford Linear Accelerator Center, and the Technical University of Denmark. The implementation consists of several modules. The central piece is a MySQL database that stores information from computational chemistry software and associated experimental data. To facilitate entering computational data into the database, a stand-alone python interface named the Computational Materials Repository (CMR) has also been developed. One of the most important roles of the CMR is to convert the output from calculations into XML format files. These XML files can then be modified to add additional data and uploaded to the database. Two additional applications are under development for visualization and analysis of data that have been entered into the database. The first is a client-side application that runs in any HTML 5 enabled web browser. The second is a server-side web interface.

            In this talk, we will discuss two important parts of the MDW. The first is how the MySQL database stores and organizes the computational data. The second, which will include a preview, is the server-side application. This application, which is in development at the University of Chicago and Argonne National Laboratory, currently consists of a web interface for viewing and retrieving structures from the database. A user can query the database using any of the stored criteria and can display the results as a single molecule or as a collection of molecules. These collections can be analyzed, saved for later analysis, or downloaded. Users can also attach citations or other any other desirable data to their calculations. It is also possible to restrict access to data sets to particular users and groups or to make the data globally readable.  These features, combined with the powerful visualization and analysis software that is also being developed, make MDW an attractive solution for the storage, retrieval and analysis of materials and molecular data.