Accelerated data-driven materials science with the Materials Project

Matthew K Horton^{1

2}, Patrick Huck¹, Ruo Xi Yang¹, Jason M Munro¹, Shyam Dwaraknath¹, Alex M Ganose³, Ryan S Kingsbury^{4

5}, Mingjian Wen⁶, Jimmy X Shen⁷, Tyler S Mathis¹, Aaron D Kaplan¹, Karlo Berket⁸, Janosh Riebesell^{1

9}, Janine George^{10

11}, Andrew S Rosen^{1

2}, Evan W C Spotte-Smith¹², Matthew J McDermott¹, Orion A Cohen^{1

2}, Alex Dunn¹³, Matthew C Kuner^{1

2}, Gian-Marco Rignanese¹⁴, Guido Petretto¹⁵, David Waroquiers¹⁵, Sinead M Griffin^{1

16}, Jeffrey B Neaton^{1

17}, Daryl C Chrzan^{1

2}, Mark Asta^{1

2}, Geoffroy Hautier¹⁸, Shreyas Cholia⁸, Gerbrand Ceder^{1

2}, Shyue Ping Ong¹⁹, Anubhav Jain¹³, Kristin A Persson^{20

21}

Affiliations

¹ Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
² Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA, USA.
³ Department of Chemistry, Imperial College London, London, UK.
⁴ Department of Civil and Environmental Engineering, Princeton University, Princeton, NJ, USA.
⁵ Andlinger Center for Energy and the Environment, Princeton University, Princeton, NJ, USA.
⁶ Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu, China.
⁷ Lawrence Livermore National Laboratory, Livermore, CA, USA.
⁸ Scientific Data Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
⁹ Cavendish Laboratory, University of Cambridge, Cambridge, UK.
¹⁰ Federal Institute for Materials Research and Testing, Berlin, Germany.
¹¹ Friedrich Schiller University Jena, Jena, Germany.
¹² Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA, USA.
¹³ Energy Storage and Distributed Resources Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
¹⁴ Université catholique de Louvain, Louvain-la-Neuve, Belgium.
¹⁵ Matgenix SRL, Charleroi, Belgium.
¹⁶ Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
¹⁷ Department of Physics, University of California, Berkeley, Berkeley, CA, USA.
¹⁸ Department of Engineering, Dartmouth University, Hanover, NH, USA.
¹⁹ Department of Nanoengineering, University of California San Diego, San Diego, CA, USA.
²⁰ Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA. kapersson@lbl.gov.
²¹ Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA, USA. kapersson@lbl.gov.

PMID: 40610673
DOI: 10.1038/s41563-025-02272-0

Free article

Review

Accelerated data-driven materials science with the Materials Project

Matthew K Horton et al. Nat Mater. 2025 Oct.

Free article

. 2025 Oct;24(10):1522-1532.

doi: 10.1038/s41563-025-02272-0. Epub 2025 Jul 3.

Authors

Affiliations

¹ Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
² Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA, USA.
³ Department of Chemistry, Imperial College London, London, UK.
⁴ Department of Civil and Environmental Engineering, Princeton University, Princeton, NJ, USA.
⁵ Andlinger Center for Energy and the Environment, Princeton University, Princeton, NJ, USA.
⁶ Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu, China.
⁷ Lawrence Livermore National Laboratory, Livermore, CA, USA.
⁸ Scientific Data Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
⁹ Cavendish Laboratory, University of Cambridge, Cambridge, UK.
¹⁰ Federal Institute for Materials Research and Testing, Berlin, Germany.
¹¹ Friedrich Schiller University Jena, Jena, Germany.
¹² Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA, USA.
¹³ Energy Storage and Distributed Resources Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
¹⁴ Université catholique de Louvain, Louvain-la-Neuve, Belgium.
¹⁵ Matgenix SRL, Charleroi, Belgium.
¹⁶ Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
¹⁷ Department of Physics, University of California, Berkeley, Berkeley, CA, USA.
¹⁸ Department of Engineering, Dartmouth University, Hanover, NH, USA.
¹⁹ Department of Nanoengineering, University of California San Diego, San Diego, CA, USA.
²⁰ Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA. kapersson@lbl.gov.
²¹ Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA, USA. kapersson@lbl.gov.

PMID: 40610673
DOI: 10.1038/s41563-025-02272-0

Abstract

The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.

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Conflict of interest statement

Competing interests: The authors declare no competing interests.

References

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Accelerated data-driven materials science with the Materials Project

Affiliations

Accelerated data-driven materials science with the Materials Project

Authors

Affiliations

Abstract

Conflict of interest statement

References

Publication types

Grants and funding

LinkOut - more resources

Full Text Sources