Phonon anharmonicity analysis from molecular dynamics
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Nov 7, 2024 - Python
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anharmonicity
Here are 7 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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Nov 4, 2024 - 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
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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