Asphaltenes dataset curated
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下载链接：
https://zenodo.org/records/8040213
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资源简介：
A dataset of asphaltene structures collected from the literature and ready to use for computational simulations and machine learning applications. This dataset also provides Gaussian 16 calculation output files for DFT caluclations with the B3LYP functional and 6-31+G(d,p) basis set. The optimized geometry files are provided as pdb, sdf, and mol files for each structure.
创建时间：
2023-10-29
