Reference ab-initio molecular dynamics simulation data for the computation of infrared spectra of small organic molecules

This repository contains 50 ps ab-initio molecular dynamics (AIMD) simulation runs of 24 small organic molecules, which were used to compute the reference DFT-based infrared spectra using FHI-aims. For more information, please refer to: https://doi.org/10.1038/s41524-025-01827-8 

Structure of the data  
The dataset is organized into six compressed archives: `data_1.zip`, `data_2.zip`, ..., `data_6.zip`. Each archive contains data for 4 molecules, named `Molecule_i` (where *i = 0 to 23*, distributed across the files).  

 Structure of Each Archive  

Each `Molecule_i` folder within the archives contains two subdirectories:  
`Berendsen_dyn`  
`Nose_Hoover_dyn`  

Contents of Subdirectories  

These subdirectories include:  

Input files for molecular dynamics (MD) simulations.  

Output files generated during the MD runs.  

Restart files for resuming MD simulations.  


Example  

The `Berendsen_dyn` folder contains files to run MD simulations using Berendsen thermostat.  

The `Nose_Hoover_dyn` folder contains files to run MD simulations using Nose-Hoover thermostat.  

Alongside this, two additional archives-`Data_MOH_Temp.zip` and `Data_EtOH_Temp.zip`—are included. Each archive contains 50ps AIMD trajectories (Nose-Hoover) in ASE .extxyz format for methanol and ethanol, respectively, at temperatures of 100K, 300K, 500K, 700K, and 900K.