[3] The project was established in 2011 with an emphasis on battery research,[4] but includes property calculations for many areas of clean energy systems such as photovoltaics, thermoelectric materials, and catalysts.

Commonly computed values include enthalpy of formation, crystal structure, and band gap.

The assembled databases of computed structures and properties is freely available to anyone under a CC 4.0 license and was developed with ease of use in mind.

[9] The project can be traced back to Persson's postdoc research at MIT in 2004, during which she was given access to a supercomputer to do DFT calculations.

[1] After joining Berkeley Lab in 2008, Persson received the necessary funding to make the data from her research freely available.