Elasticity tensors of 10276 crystals from DFT computations

Paper introducing this dataset

Wen, M., Horton, M., Munro, J., Huck, P., & Persson, K. (2024). An equivariant graph neural network for the elasticity tensors of all seven crystal systems. Digital Discovery. DOI:https://doi.org/10.1039/D3DD00233K

This dataset consists of three data files in the json format. Each file is explained below.

crystal_elasticity_tensor.json

DFT computed elastic tensors of 10276 crystals used for developing the MatTen model.

structure: crystal structure of the material
formula_pretty: chemical formula
crystal_system: crystal system
elastic_tensor: full fourth-rank elastic tensor
elastic_tensor_voigt: 6x6 Voigt matrix of the elastic tensor
split: split of the data into train, validation, and test subsets for model development

max_directional_E.json

New crystals with large maximum directional Young's modulus.

material_id: Materials Project identifier
formula_pretty: chemical formula

structure_original: crystal structure from the Materials Project database
elastic_tensor_matten_original: MatTen predicted elastic tensor using `structure_original`
max_directional_E_matten_original: MatTen predicted maximum directional Young's modulus using `structure_original`

structure: further DFT optimized structure with a tigher criterion
elastic_tensor: DFT elastic tensor corresponding to `structure`
max_directional_E: DFT maximum directional Young's modulus using `structure`
elastic_tensor_matten: MatTen predicted elastic tensor using `structure`
max_directional_E_matten: MatTen predicted maximum directional Young's modulus using `structure`

elemental_cubic_metal_max_E_along_100_direction.json

New crystals with its maximum directional Young's modulus along the [100] direction.

material_id: Materials Project identifier
formula_pretty: chemical formula

structure_original: crystal structure from the Materials Project database
elastic_tensor_matten: MatTen predicted elastic tensor using `structure_original`
Delta_S_matten: value of $S_{1111} - S_{1122} - 2*S_{2323}$ using `elastic_tensor_matten`

structure: further DFT optimized structure with a tigher criterion
elastic_tensor: DFT elastic tensor corresponding to `structure`
Delta_S: value of $S_{1111} - S_{1122} - 2*S_{2323}$ using `elastic_tensor`