Materials Project

Materials Project
Screenshot of the database entry for mp-1071163, a polymorph of titanium(II) oxide
Type of site
Scientific database
FounderKristin Persson
URLmaterialsproject.org
CommercialNo
RegistrationOptional
Users600,000 (2025)[1]
Launched2011

The Materials Project is an open-access database offering material properties[2] to accelerate the development of technology by predicting how new materials–both real and hypothetical–can be used.[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.[5] Most of the known 35,000 molecules and over 130,000 inorganic compounds are included in the database.[6][7]

Dr. Kristin Persson of Lawrence Berkeley National Laboratory founded and leads the initiative, which uses supercomputers at Berkeley, among other institutions, to run calculations using Density Functional Theory (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,[8] and screen existing materials for useful properties.[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.[10] After joining Berkeley Lab in 2008, Persson received the necessary funding to make the data from her research freely available.[10]

References

  1. ^ Horton, M. K. (2025). "Accelerated data-driven materials science with the Materials Project". Nature Materials. 24: 1522–1532. doi:10.1038/s41563-025-02272-0. hdl:2078.1/306455.
  2. ^ Chao, Julie (2013-06-24). "Development of New Advanced Materials to Get Boost". News Center. Retrieved 2021-03-19.
  3. ^ Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy; Chen, Wei; Richards, William Davidson; Dacek, Stephen; Cholia, Shreyas; Gunter, Dan; Skinner, David; Ceder, Gerbrand; Persson, Kristin A. (2013-07-01). "Commentary: The Materials Project: A materials genome approach to accelerating materials innovation". APL Materials. 1 (1): 011002. Bibcode:2013APLM....1a1002J. doi:10.1063/1.4812323. hdl:2078.1/132962.
  4. ^ "Batteries included?". The Economist. 2013-02-02. ISSN 0013-0613. Retrieved 2021-01-25.
  5. ^ Duque, Theresa (2020-05-08). "Q&A With Materials Project Director Kristin Persson". News Center. Retrieved 2021-01-25.
  6. ^ "Materials database proves its mettle with new discoveries". MIT News | Massachusetts Institute of Technology. 4 February 2014. Retrieved 2021-03-19.
  7. ^ "Materials Project :: About". materialsproject.org. Retrieved 2021-03-19.
  8. ^ Sun, Wenhao; Bartel, Christopher J.; Arca, Elisabetta; Bauers, Sage R.; Matthews, Bethany; Orvañanos, Bernardo; Chen, Bor-Rong; Toney, Michael F.; Schelhas, Laura T.; Tumas, William; Tate, Janet (2019-06-17). "A map of the inorganic ternary metal nitrides". Nature Materials. 18 (7): 732–739. arXiv:1809.09202. Bibcode:2019NatMa..18..732S. doi:10.1038/s41563-019-0396-2. ISSN 1476-4660. PMID 31209391. S2CID 119461695.
  9. ^ Woods-Robinson, Rachel; Broberg, Danny; Faghaninia, Alireza; Jain, Anubhav; Dwaraknath, Shyam S.; Persson, Kristin A. (2018-10-30). "Assessing High-Throughput Descriptors for Prediction of Transparent Conductors". Chemistry of Materials. 30 (22): 8375–8389. doi:10.1021/acs.chemmater.8b03529. ISSN 0897-4756. OSTI 1571125. S2CID 54078179.
  10. ^ a b Duque, Theresa (2020-05-08). "Q&A With Materials Project Director Kristin Persson". News Center. Retrieved 2021-03-19.


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