data for "A machine-learned approach to monitor chemical reaction via in-situ infrared spectroscopy"

Source spectral and structural data of the AIMD trajectory and NEB calculation

1. 180-structure-IR.zip Source spectral and structural data of the AIMD trajectory for the selected 180 configurations

2. md-pos-1.xyz AIMD trajectories

3. ML-0-5100.tar.gz ML-5101-7500.tar.gz ML-7501-9500.tar.gz Source spectral and structural data of the AIMD trajectory for the extracted 9500 configurations

4. split-neb-75.zip Source spectral and structural data of the AIMD trajectory for the CO-CO  dimerization reaction