Accelerated data-driven materials science with the Materials Project
Source: BAM
Computed materials data is increasingly used to accelerate both materials discovery and design. One of the key initiatives in this area is the Materials Project, which provides a comprehensive data platform and suite of software tools. Since its launch in 2011, it has grown to serve over 600,000 users and has played a pivotal role in advancing the field. The paper reviews the Materials Project's achievements and outlines its future direction. It highlights the open-source software tools developed collaboratively with the community, which are widely reused across the field. Both the databases and the software have significantly accelerated research in materials science. The paper also presents examples of how the Materials Project has been used to design and discover new materials. Notably, it has contributed to the identification of new battery materials, transparent hole conductors, and thermoelectric materials—demonstrating its impact on materials design. Furthermore, the data from the Materials Project has been central to developing numerous machine learning models in the field, including some of the first universally applicable machine-learned interatomic potentials. The platform’s large user base also brings technical challenges, which are addressed through updates to data architectures, the use and development of cloud resources, and web applications. Future strategies are discussed to support the growing community, including mechanisms for community-contributed data.
Accelerated data-driven materials science with the Materials Project
Matthew K. Horton, Patrick Huck, Ruo Xi Yang, Jason M. Munro, Shyam Dwaraknath, Alex M. Ganose, Ryan S. Kingsbury, Mingjian Wen, Jimmy X. Shen, Tyler S. Mathis, Aaron D. Kaplan, Karlo Berket, Janosh Riebesell, Janine George, Andrew S. Rosen, Evan W. C. Spotte-Smith, Matthew J. McDermott, Orion A. Cohen, Alex Dunn, Matthew C. Kuner, Gian-Marco Rignanese, Guido Petretto, David Waroquiers, Sinead M. Griffin, Kristin A. Persson
Nature Materials, 2025