vibrational-spectroscopy

Python package that provides a full range of functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.).

A PyMOL plugin for visualizing vibrations in molecules and solids

Vibrations - a Python Code for Anharmonic Theoretical Vibrational Spectroscopy

Automated all-functionals infrared and Raman spectra, and phonons.

A tool for Smart Multi-modal Characterization of molecules, leveraging contrastive learning to align structural (graph) and vibrational (IR, Raman) information.

Python tools for localizing normal modes

Python package for working with spectral data. !!The project has been moved!!

A Python package for variational anharmonic vibrational calculations with PySCF

Procedures (for IgorPro) to perform operations needed in day to day analysis of spectroscopic data. For example, Raman or infrared spectra where the data is structured as array of 1-D or 2-D waves.

SI documentation for the journal article entitled, "Exploring the anharmonic vibrational structure of CO2 trimers."

This is a code for generating empirical maps from molecular dynamics simulations (and electronic structure calculations).

Jupyter notebooks for probabilistic modelling of vibrational spectroscopic datasets

Python package for on-the-fly semiclassical (Herman–Kluk / SC-IVR) wavepacket dynamics and vibrational spectra in curvilinear coordinates

The Solvshift Project (SLV)

This project is for parsing LModeA v3.0 output and plotting local mode contributions for vibrational normal modes.

Tinker/AMOEBA workflow for vibrational Stark tuning rates from induced-dipole probe fields

Potential energy distribution (PED), vibrational-mode assignment and VPT2/IR analysis from ORCA Hessian outputs.

Mass-weighted Cartesian Hessian diagonalization and molecular vibrational spectroscopy engine in Julia

Interactive IR spectroscopy band map for CO₂ hydrogenation: Explore vibrational mode assignments, references, and band data with a Svelte/Observable Plot frontend.

ORCA Vibrational Mode Analysis & IR Intensity Re-mapping Tool