data for "A machine-learned approach to monitor chemical reaction via in-situ infrared spectroscopy"
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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
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Zenodo创建时间：
2023-09-27
