Materials Project Dataset

The Materials Project dataset contains theoretical crystal structure information using Density-Functional Theory based convex hull construction in composition, energy space that predicts compositions and corresponding lowest energy of formation atomic configurations that form the vertices of the convex hull.

Data and Resources

Cite this as

Junwen Bai, Ronan Le Bras, Brendan Rappazzo, Yexiang Xue, Richard Bernstein, Johan Bjorck, Liane Longpre, Santosh K. Suram, Robert B. van Dover, John Gregoire, Carla P. Gomes (2025). Dataset: Materials Project Dataset. https://doi.org/10.57702/39vnh99q

DOI retrieved: January 2, 2025

Additional Info

Field Value
Created January 2, 2025
Last update January 2, 2025
Defined In https://doi.org/10.48550/arXiv.1610.00689
Author Junwen Bai
More Authors
Ronan Le Bras
Brendan Rappazzo
Yexiang Xue
Richard Bernstein
Johan Bjorck
Liane Longpre
Santosh K. Suram
Robert B. van Dover
John Gregoire
Carla P. Gomes