Table 2 Datasets used for training structure-based DeeperGATGNN models.

From: MaterialsAtlas.org: a materials informatics web app platform for materials discovery and survey of state-of-the-art

Dataset

Source

# of elements

# of samples

Bulk materials band gap

MaterialsProject

87

36,837

Hardness

MaterialsProject

85

12,854

Bulk modulus

MaterialsProject

89

13,176

Shear modulus

MaterialsProject

89

13,176

Young’s modulus

MaterialsProject

85

12,854

Thermal conductivity

MaterialsProject

38

2701

Poisson ratio

MaterialsProject

85

12,858

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