Crystal Elasticity & Equation of State
Estimate stiffness tensors, elastic moduli, and energy–volume response.
Overview
Estimate stiffness tensors, elastic moduli, and energy–volume response. At most 128 atoms. MatterSim with MatCalc provides clamped-ion finite-strain elastic estimates or a seven-point Birch–Murnaghan fit. Tensor components use engineering Voigt notation (xx, yy, zz, yz, xz, xy), with GPa units. Inspect fit R² and stiffness eigenvalues. Positive definiteness is a local mechanical criterion, not proof of thermodynamic or dynamical stability. EOS points relax internal coordinates at fixed cell shape and volume.
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Features
- Estimate stiffness tensors, elastic moduli, and energy–volume response.
- Scientific results with explicit units and interpretation limits.
Statistics
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API Request
Access Crystal Elasticity & Equation of State using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using Crystal Elasticity & Equation of State in publications or research outputs.
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https://arxiv.org/abs/2405.04967 |
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https://github.com/materialyzeai/matcalc |
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https://github.com/microsoft/mattersim |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |