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.