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raman-spectrum

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ramannoodle

wolearyc / ramannoodle

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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
  • Updated Nov 4, 2024
  • Python

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