wolearyc/ramannoodle
Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..
This tool helps materials scientists and researchers efficiently predict off-resonance Raman spectra for new materials. By taking calculation results from first-principles simulations like VASP, it outputs the expected Raman spectrum, which is crucial for understanding material properties without costly experimental setups. Researchers in chemistry, physics, and materials science who develop or analyze novel materials would use this.
Available on PyPI.
Use this if you need to quickly and accurately calculate Raman spectra from your first-principles simulation data for new materials.
Not ideal if you are primarily interested in experimental Raman spectroscopy or if you do not perform first-principles calculations.
Stars
8
Forks
4
Language
Python
License
MIT
Category
Last pushed
Mar 09, 2026
Commits (30d)
0
Dependencies
6
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