Materials Project Dataset

doi:doi:10.57702/39vnh99q

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.

BibTex:

@dataset{Junwen_Bai_and_Ronan_Le_Bras_and_Brendan_Rappazzo_and_Yexiang_Xue_and_Richard_Bernstein_and_Johan_Bjorck_and_Liane_Longpre_and_Santosh_K_Suram_and_Robert_B_van_Dover_and_John_Gregoire_and_Carla_P_Gomes_2025,
    abstract = {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.},
    author = {Junwen Bai and Ronan Le Bras and Brendan Rappazzo and Yexiang Xue and Richard Bernstein and Johan Bjorck and Liane Longpre and Santosh K. Suram and Robert B. van Dover and John Gregoire and Carla P. Gomes},
    doi = {10.57702/39vnh99q},
    institution = {No Organization},
    keyword = {'Convex hull construction', 'Density-Functional Theory', 'Materials Project'},
    month = {jan},
    publisher = {TIB},
    title = {Materials Project Dataset},
    url = {https://service.tib.eu/ldmservice/dataset/materials-project-dataset},
    year = {2025}
}