Phonon anharmonicity analysis from molecular dynamics
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Oct 2, 2025 - Python
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anharmonicity
Here are 9 public repositories matching this topic...
Calculate thermodynamic properties of matter using phonon gas model (PGM)
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Sep 6, 2023 - Python
A suite of programs for molecular vibrational analyses
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Jul 9, 2025 - HTML
Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.
python entropy chemistry molecules thermochemistry vibrations anharmonicity solid-state-chemistry enthalpy
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Aug 7, 2023 - Python
QuantumGaussianDynamics is a software package for simulating out-of-equilibrium quantum dynamics in crystalline materials with general potential energy surfaces. It computes the time evolution of the full quantum nuclear state to predict phase transitions and dynamic corrections to ionic properties.
dft first-principles computational-physics phase-transition anharmonicity quantum-molecular-dynamics nonequilibrium-thermodynamics
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Oct 27, 2025 - Julia
TorchTDSCHA is a PyTorch-accelerated package for simulating out-of-equilibrium quantum dynamics in crystalline materials with quartic potential energy surfaces.
dft computational-physics ab-initio phase-transition anharmonicity quantum-molecular-dynamics nonequilibrium-thermodynamics
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Oct 24, 2025 - Python
Local anharmonic molecular dynamics (MD). A script written in C that performs MD using the Local Anharmonic approximation.
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Apr 6, 2020 - C
APE - Automated Property Estimator
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Jan 11, 2023 - Python
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