Crystal Phonons & Thermal Properties
Predict harmonic phonon bands, vibrational DOS, and thermal properties.
Overview
Predict harmonic phonon bands, vibrational DOS, and thermal properties. MatterSim forces with Phonopy after primitive-cell standardization and atom/cell relaxation. Input limit: 64 atoms. Bands follow an automatic high-symmetry reciprocal path. Frequencies are in THz; thermal quantities are per mole of primitive cells. Modes below -0.1 THz on the integration mesh withhold thermal results. Supercell and mesh convergence remain essential. No non-analytic LO–TO correction, anharmonicity, or thermal conductivity is included.
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Features
- Predict harmonic phonon bands, vibrational DOS, and thermal properties.
- Scientific results with explicit units and interpretation limits.
Statistics
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API Request
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Citations
Please cite the original work when using Crystal Phonons & Thermal Properties in publications or research outputs.
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https://doi.org/10.1088/1361-648X/acd831 |
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https://github.com/phonopy/phonopy |
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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/ |