Scientific Achievement

• Researchers in the Materials Project program conducted in silico characterization of >200,000 real and hypothetical materials, including structural, electronic, mechanical, and thermodynamic properties

Significance and Impact

• Data-driven design of materials by application: photovoltaics, battery cathodes / electrolytes
• Realistic prediction of hypothetical materials which were later synthesized by LBL partners at A-Lab

Research Details

• The Materials Project (MP) primarily uses density functional theory (DFT) to characterize materials
• MP’s data is distributed freely to over 600,000 registered users around the world

Publication Details

M.K. Horton, P. Huck, R.X. Yang, J.M. Munro, S. Dwaraknath, A.M. Ganose, R.S. Kingsbury, M. Wen, J.X. Shen, T.S. Mathis, A.D. Kaplan, K. Berket, J. Riebesell, J. George, A.S. Rosen, E.W.C. Spotte-Smith, M.J. McDermott, O.A. Cohen, A. Dunn, M.C. Kuner, G.-M. Rignanese, G. Petretto, D. Waroquiers, S.M. Griffin, J.B. Neaton, D.C. Chrzan, M. Asta, G. Hautier, S. Cholia, G. Ceder, S.P. Ong, A. Jain, K.A. Persson, Nature Materials. (2025).

DOI:10.1038/s41563-025-02272-0

Work was performed at NERSC.