data for "A machine-learned approach to monitor chemical reaction via in-situ infrared spectroscopy"
收藏NIAID Data Ecosystem2026-05-01 收录
下载链接：
https://zenodo.org/record/8382516
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资源简介：
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
创建时间：
2023-10-07
