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About the data

Who is behind the CEPDB?

The CEPDB is hosted by the Harvard Clean Energy Project (CEP). The Clean Energy Project is run by a team of scientists and students in the Department of Chemistry and Chemical Biology at Harvard University, led by Professor Alán Aspuru-Guzik. The data was collected using IBM’s World Community Grid using volunteer’s donated computer time. Professor Zhenan Bao at Stanford University helped us design the fragments for the initial molecular library and has helped us understand the data set.

Who are these results useful for?

These results are useful for scientists and engineers who want to design new materials and technological applications.

Where do results come from?

The results in the database are the product of the Harvard Clean Energy Project.

How were the results calculated?

See the About the Data page for more details!

What are the restrictions on use of the data?

The data is provided free of charge to the public and the research community in the spirit of open-source science. We would appreciate it if you cite us if you use the data for your research. The data is provided as is without any guarantee of validity or accuracy.

Use of the data requires citation of the appropriate literature sources. The data in this database is released under the Creative Commons Attribution ShareAlike license and therefore any academic publications associated with the CEPDB should be appropriately cited.

If I use the data, how do I cite it?

If you use the CEPDB in your research, we would greatly appreciate the citations to the publications listed here.

How can I collaborate with the Clean Energy Project?

You can volunteer the spare time of your computer! See here for details. If you are interested in a more formal research collaboration, please contact us directly.

About the results

How reliable are the computational results?

See the About the Data page for more details!

Can I upload my own data?

The ability to upload experimental data is coming in a future release. We look forward to hosting the experimental data of the community.

Why are there several geometries for each molecule?

For each of the molecular motifs we generate up to five low-energy conformers using molecular mechanics, and these are subsequently subject to geometry optimizations at the DFT level. By considering different conformers we hope to capture possible deviations from the minimum geometry of a molecular motif due to interactions in a polymer or bulk context.

About the search

I am not getting any results, is there something wrong?

It is possible that the conditions you specified for your search are too restrictive so none of the molecules in our database fulfill them. Try putting less conditions.

How do I display more than 100 search results?

Go to the “search settings” tab and increase the maximum number of results. Be aware that this will also increase the time it takes to your search.

My search is taking a long time, how can I make it faster?

If your search is taking too long, try reducing the number of conditions that you are adding to the search. You can also decrease the number of results you want from the “search settings” tab.

The search engine is too limited for my needs, what can I do?

The current release is a limited version of the entire database. We welcome suggestions for new features to include in the next release version of the database. If you are interested in deeper analysis of the raw data, we welcome you to become a data analytics collaborator.

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