The Materials Project, a searchable database of material properties, was launched in 2011 by the DOE’s Office of Science. It uses supercomputers to calculate the properties of materials based on first-principles quantum-mechanical frameworks.

The Materials Project is designed to save researchers time by predicting the properties of materials, eliminating the need to synthesize them in the lab. With a user-friendly web interface, users can look up the calculated properties, such as voltage, capacity, band gap and density, for tens of thousands of materials.

Now the Project has released two new sets of data to the public: nearly 1,500 compounds investigated for multivalent intercalation electrodes and more than 21,000 organic molecules relevant for liquid electrolytes.

The sheer volume and scope of the data is unprecedented, said Materials Project Director Kristin Persson. “As far as the multivalent cathodes, there’s nothing similar in the world that exists. Experimentalists are usually able to focus on one of these materials at a time. Using calculations, we’ve added data on 1,500 different compositions.”

The recent release also includes two new web apps – the Molecules Explorer and the Redox Flow Battery Dashboard – plus an add-on to the Battery Explorer app enabling researchers to work with other ions in addition to lithium.

Source: Lawrence Berkeley National Laboratory