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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Updated
Dec 23, 2024 - Python