Modern Python API for computing Raman spectra from phonon and molecular dynamics calculations. Supports VASP.
machine-learning
molecular-dynamics
python3
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
Sep 9, 2024 - Python