Elasticity tensors of 10276 crystals from DFT computations Article Swipe
YOU?
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· 2023
· Open Access
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· DOI: https://doi.org/10.5281/zenodo.8190848
· OA: W4393656078
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 materialformula_pretty: chemical formulacrystal_system: crystal systemelastic_tensor: full fourth-rank elastic tensorelastic_tensor_voigt: 6x6 Voigt matrix of the elastic tensorsplit: 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 identifierformula_pretty: chemical formula structure_original: crystal structure from the Materials Project databaseelastic_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 criterionelastic_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 identifierformula_pretty: chemical formula structure_original: crystal structure from the Materials Project databaseelastic_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 criterionelastic_tensor: DFT elastic tensor corresponding to `structure`Delta_S: value of $S_{1111} - S_{1122} - 2*S_{2323}$ using `elastic_tensor`
