Afa-Chem/Clustering_VibrationalSpectra: Clustering_VibrationalSpectra

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: Andrés Álvarez
DOI: 10.5281/zenodo.18499996
Cited by: 0

Abstract

This repository contains a Jupyter Notebook for generating, processing, and comparing infrared (IR) vibrational spectra using numerical broadening techniques and similarity metrics. The workflow focuses on constructing vibrational density of states (VDOS) spectra and evaluating similarities between multiple spectra.

Fields of Study & Subjects

Spectroscopy and Quantum Chemical Studies Machine Learning in Materials Science Spectroscopy and Chemometric Analyses

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
5 February 2026