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

Simulates the vibrational spectra of organic molecules such as amino acids, peptides, or nucleic acids using PyVib2's vibrational perturbation theory algorithm with a DFT potential energy surface. Analyzes the vibrational spectra and investigates the effects of different functional groups and conformations.

The Solvshift Project (SLV)

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

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

Python tools for localizing normal modes

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

Vibrations - a Python Code for Anharmonic Theoretical Vibrational Spectroscopy

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.

A PyMOL plugin for visualizing vibrations in molecules and solids

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