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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

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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

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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