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 commerciall ...

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 increase in reaction rate, rate of a chemical reaction due to an added substance known as a catalyst (). Catalysts are not consumed by the reaction and remain unchanged after it. If the reaction is rapid and the catalyst ...

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

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

are included in the database. Dr. Kristin Persson of

Lawrence Berkeley National Laboratory Lawrence Berkeley National Laboratory (LBNL, Berkeley Lab) is a Federally funded research and development centers, federally funded research and development center in the Berkeley Hills, hills of Berkeley, California, United States. Established i ...

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). Postdocs most commonly, but not always, have a temporary academ ...

research at

MIT The Massachusetts Institute of Technology (MIT) is a private research university in Cambridge, Massachusetts, United States. Established in 1861, MIT has played a significant role in the development of many areas of modern technology and sc ...

in 2004, during which she was given access to a

supercomputer A supercomputer is a type of 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 instruc ...

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