Mechanical Properties · foundry-ml
elastic_tensor_v1-1
A tabular dataset of density functional theory elastic tensors and moduli for 1,181 inorganic crystalline compounds.
What elastic_tensor_v1-1 is
elastic_tensor_v1-1 provides quantum mechanical elastic properties calculated via density functional theory (DFT) for 1,181 inorganic crystalline materials. Compiled by Maarten de Jong, Wei Chen, Thomas Angsten, Anubhav Jain, Mark Asta, and colleagues, the resource addresses the scarcity of consistent mechanical property data needed to screen and design crystalline compounds.
Understanding the mechanical deformation of solids under stress is fundamental to structural materials discovery, coatings, and geophysics. By cataloguing anisotropic compliance and stiffness tensors alongside standard polycrystalline bulk and shear moduli, the collection enables researchers to benchmark computational methods and train statistical models on crystallographic features.
How it was made
The dataset tabulates DFT calculations for crystallographic structures sourced alongside Materials Project identifiers. Each entry pairs structural inputs — including chemical formula, unit cell site count, space group number, relaxed cell volume, and representations in CIF, POSCAR, and Pymatgen structure formats — with calculated mechanical response metrics.
Target variables include full 3x3x3x3 elastic stiffness and compliance tensors (measured in GPa, including IEEE standard orientations), Voigt, Reuss, and Voigt-Reuss-Hill (VRH) bounds for bulk (K) and shear (G) moduli, Poisson's ratio, and elastic anisotropy parameters. The calculation parameters also record the DFT k-point density.
Key facts
- Number of compounds
- 1,181
- Modality
- Tabular and crystal structure text
- Primary input representations
- CIF, POSCAR, Pymatgen structures, chemical formula, space group
- Primary targets
- Elastic tensors, compliance tensors, bulk moduli, shear moduli, Poisson's ratio
- Format
- Parquet
- Calculation method
- Density functional theory (DFT)
- DOI
- 10.18126/9fg1-528u
What you can use it for
- Predicting polycrystalline moduli
- Train tabular regression models or graph neural networks to predict Voigt-Reuss-Hill bulk and shear moduli directly from crystal structures.
- Full elastic tensor estimation
- Learn anisotropic compliance and elastic stiffness tensor components under standardized IEEE coordinate frames from atomic geometries.
- Mechanical screening of inorganic crystals
- Evaluate structural stability, ductility indicators such as Poisson's ratio, and elastic anisotropy across inorganic chemical spaces.
Explore the data
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How the columns are distributed
Over 1,181 rows of default/train
G_Reuss
float- min
- 1.87
- median
- 56.26
- mean
- 64.05
- max
- 520.85
G_VRH
float- min
- 2.72
- median
- 59.74
- mean
- 67.54
- max
- 522.92
G_Voigt
float- min
- 3.57
- median
- 62.64
- mean
- 71.04
- max
- 525.00
K_Reuss
float- min
- 4.71
- median
- 129.98
- mean
- 135.17
- max
- 435.66
K_VRH
float- min
- 6.48
- median
- 130.38
- mean
- 136.26
- max
- 435.66
K_Voigt
float- min
- 6.48
- median
- 131.85
- mean
- 137.35
- max
- 435.66
cif
string_text- min
- 1,553
- median
- 2,000
- mean
- 2132.28
- max
- 9,723
compliance_tensor
string_text- min
- 450
- median
- 450
- mean
- 499.93
- max
- 606
elastic_anisotropy
float- min
- 1.0e-5
- median
- 0.36
- mean
- 2.15
- max
- 397.30
elastic_tensor
string_text- min
- 306
- median
- 458
- mean
- 496.00
- max
- 606
elastic_tensor_original
string_text- min
- 306
- median
- 458
- mean
- 492.48
- max
- 606
formula
string_text- min
- 1
- median
- 5
- mean
- 5.02
- max
- 11
material_id
string_text- min
- 4
- median
- 8
- mean
- 7.46
- max
- 9
nsites
int- min
- 2
- median
- 10
- mean
- 12.43
- max
- 152
poisson_ratio
float- min
- 0.04
- median
- 0.29
- mean
- 0.29
- max
- 0.47
poscar
string_text- min
- 156
- median
- 411
- mean
- 482.54
- max
- 4,675
space_group
int- min
- 4
- median
- 193
- mean
- 163.40
- max
- 229
structure
string_text- min
- 226
- median
- 519
- mean
- 625.67
- max
- 6,191
volume
float- min
- 15.85
- median
- 168.92
- mean
- 207.18
- max
- 2398.91
Strengths and limits
Good at
- Provides complete fourth-rank elastic and compliance tensor matrices alongside aggregated polycrystalline moduli.
- Includes standard structural representations across multiple conventions, including CIF, POSCAR, and Pymatgen objects.
- Contains exact lower, upper, and average bounds (Voigt, Reuss, and Hill) for shear and bulk deformation response.
Watch out for
- Limited to a cohort of 1,181 inorganic crystalline compounds.
- Restricted to static 0 K density functional theory simulations without direct experimental temperature or defect effects.
- The data is organized as a single training split, requiring researchers to construct custom validation and test partitions.
Questions
Can I look inside elastic_tensor_v1-1 without downloading it?
Yes. This page reads its schema, real rows and per-column statistics in the browser, with full-text search and a SQL filter. Nothing is downloaded to your machine.
What licence is elastic_tensor_v1-1 under?
Its authors declare cc-by-4.0. Read the terms on the original page before reusing the data.
What mechanical properties are included as targets?
Target columns include full elastic and compliance tensors in GPa, Voigt, Reuss, and Hill averages for bulk and shear moduli, Poisson's ratio, and measures of elastic anisotropy.
Which crystal structure formats are provided?
Materials are represented using Pymatgen structure objects, Crystallographic Information Files (CIF), and VASP POSCAR text representations.
What is the source of the crystal identifiers?
Each material entry includes a material_id corresponding to its Materials Project identifier.
How to cite it
de Jong, Maarten and Chen, Wei and Angsten, Thomas and Jain, Anubhav and Notestine, Randy and Gamst, Anthong and Sluiter, Marcel and Ande, Chaitanya Krishna and van der Zwaag, Sybrand and Plata, Jose J. and Toher, Cormac and Curtarolo, Stefano and Ceder, Gerbrand and Persson, Kristin A. and Asta, Mark. Charting the complete elastic properties of inorganic crystalline compounds. Materials Data Facility, 2022. https://doi.org/10.18126/9fg1-528u
Written from elastic_tensor_v1-1's own dataset card. Statements citing a figure that does not appear there are removed before publication. Licence and running details come from our registry.