# Supplementary Information

**Title:** Vibrational Fingerprints of Strained Polymers: A Spectroscopic Pathway to Mechanical State Prediction  

**Dataset DOI:** https://doi.org/10.15480/882.15948

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## Authors

- **Julian Konrad**, Institute for Interface Physics and Engineering, Hamburg University of Technology, Germany  
  julian.konrad@tuhh.de | [ORCID: 0000-0002-8466-9291]  
- **Co-authors:** Janina Mittelhaus, David M. Wilkins, Bodo Fiedler, Robert Meißner
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## Description

This repository contains example scripts and workflows accompanying the manuscript  
*“Vibrational Fingerprints of Strained Polymers: A Spectroscopic Pathway to Mechanical State Prediction.”*

Example scripts for the SA-GPR model and for calculating the charge-weighted autocorrelation function are provided.  
Output data are not included due to their large size (hundreds of GB).

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## Contents

- `SI_SAGPR/` — Example scripts and input files for the SA-GPR model  
- `SI_VACF/` — Workflow for calculating the charge-weighted velocity–velocity autocorrelation function (VACF)  

Each subdirectory includes its own `README.txt` with detailed instructions.

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## Creation and Version Information

- **Creation date:** October 2025  
- **Version:** 1.0  

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