The Materials Project is an open-access database offering material properties to accelerate the development of technology by predicting how new materials–both real and hypothetical–can be used. The project was established in 2011 with an emphasis on battery research, but includes property calculations for many areas of clean energy systems such as

photovoltaics Photovoltaics (PV) is the conversion of light into electricity using semiconducting materials that exhibit the photovoltaic effect, a phenomenon studied in physics, photochemistry, and electrochemistry. The photovoltaic effect is commercially us ...

thermoelectric The thermoelectric effect is the direct conversion of temperature differences to electric voltage and vice versa via a thermocouple. A thermoelectric device creates a voltage when there is a different temperature on each side. Conversely, when ...

materials, and

catalysts Catalysis () is the process of increasing the rate of a chemical reaction by adding a substance known as a catalyst (). Catalysts are not consumed in the reaction and remain unchanged after it. If the reaction is rapid and the catalyst recyc ...

. Most of the known 35,000 molecules and over 130,000

inorganic compounds In chemistry, an inorganic compound is typically a chemical compound that lacks carbon–hydrogen bonds, that is, a compound that is not an organic compound. The study of inorganic compounds is a subfield of chemistry known as ''inorganic chemistr ...

are included in the database. Dr.

Kristin Persson Kristin Aslaug Persson is a Swedish/Icelandic American physicist and chemist. She was born in Lund, Sweden, in 1971, to Eva Haettner-Aurelius and Einar Benedikt Olafsson. She is a faculty senior staff scientist at Lawrence Berkeley National Labor ...

Lawrence Berkeley National Laboratory Lawrence Berkeley National Laboratory (LBNL), commonly referred to as the Berkeley Lab, is a United States Department of Energy National Labs, United States national laboratory that is owned by, and conducts scientific research on behalf of, t ...

founded and leads the initiative, which uses supercomputers at Berkeley, among other institutions, to run calculations using

Density Functional Theory Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...

(DFT). 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. The data have been used to predict new materials that should be synthesizable, and screen existing materials for useful properties. The project can be traced back to Persson's

postdoc A postdoctoral fellow, postdoctoral researcher, or simply postdoc, is a person professionally conducting research after the completion of their doctoral studies (typically a PhD). The ultimate goal of a postdoctoral research position is to p ...

research at

MIT The Massachusetts Institute of Technology (MIT) is a private land-grant research university in Cambridge, Massachusetts. Established in 1861, MIT has played a key role in the development of modern technology and science, and is one of the mo ...

in 2004, during which she was given access to a

supercomputer A supercomputer is a computer with a high level of performance as compared to a general-purpose computer. The performance of a supercomputer is commonly measured in floating-point operations per second ( FLOPS) instead of million instructions ...

to do DFT calculations. After joining Berkeley Lab in 2008, Persson received the necessary funding to make the data from her research freely available.

References

Materials science Internet properties established in 2011 Scientific databases {{database-stub