Phonon anharmonicity analysis from molecular dynamics
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Nov 7, 2024 - Python
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phonopy
Here are 11 public repositories matching this topic...
LAMMPS interface for phonon calculations using phonopy
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Aug 29, 2024 - Python
Python program for analyzing the output files of phonopy.
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Sep 14, 2021 - Python
Commands to run VASP jobs automatically. Pre-processing or post-processing
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Jan 8, 2024 - Python
Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and ML/AI.
python machine-learning molecular-dynamics phonons phonopy vasp density-functional-theory spectroscopy raman molecular-dynamics-trajectories polarizability vibrational-analysis graph-neural-networks vasp-calculations raman-spectroscopy molecular-dynamics-analysis raman-spectra vasp-processing raman-cross-section raman-spectrum
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Feb 17, 2025 - Python
A modified version of phonolammps for my personal use.
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Jan 12, 2022 - Python
workflow toolkits for performing the crossing-test on predicting various magnetic properties by ABACUS and DeePSPIN machine learning model
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Jan 18, 2025 - Python
Friendly Plot Phonon with Phonopy
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Sep 12, 2024 - Python
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