Select Language

AI社区

公开数据集

量子机器9号,又名QM9

量子机器9号,又名QM9

220.02M
493 浏览
0 喜欢
0 次下载
0 条讨论
Earth and Nature,Music,Chemistry Classification

数据结构 ? 220.02M

    Data Structure ?

    * 以上分析是由系统提取分析形成的结果,具体实际数据为准。

    README.md

    downloaded from: http://quantum-machine.org/datasets/ Abstract Computational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size. We report computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of CHONF. These molecules correspond to the subset of all 133,885 species with up to nine heavy atoms (CONF) out of the GDB-17 chemical universe of 166 billion organic molecules. We report geometries minimal in energy, corresponding harmonic frequencies, dipole moments, polarizabilities, along with energies, enthalpies, and free energies of atomization. All properties were calculated at the B3LYP/6-31G(2df,p) level of quantum chemistry. Furthermore, for the predominant stoichiometry, C7H10O2, there are 6,095 constitutional isomers among the 134k molecules. We report energies, enthalpies, and free energies of atomization at the more accurate G4MP2 level of theory for all of them. As such, this data set provides quantum chemical properties for a relevant, consistent, and comprehensive chemical space of small organic molecules. This database may serve the benchmarking of existing methods, development of new methods, such as hybrid quantum mechanics/machine learning, and systematic identification of structure-property relationships. Download Available via figshare. How to cite When using this dataset, please make sure to cite the following two papers: L. Ruddigkeit, R. van Deursen, L. C. Blum, J.-L. Reymond, Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17, J. Chem. Inf. Model. 52, 2864–2875, 2012. R. Ramakrishnan, P. O. Dral, M. Rupp, O. A. von Lilienfeld, Quantum chemistry structures and properties of 134 kilo molecules, Scientific Data 1, 140022, 2014. [bibtex]
    ×

    帕依提提提温馨提示

    该数据集正在整理中,为您准备了其他渠道,请您使用

    注:部分数据正在处理中,未能直接提供下载,还请大家理解和支持。
    暂无相关内容。
    暂无相关内容。
    • 分享你的想法
    去分享你的想法~~

    全部内容

      欢迎交流分享
      开始分享您的观点和意见,和大家一起交流分享.
    所需积分:0 去赚积分?
    • 493浏览
    • 0下载
    • 0点赞
    • 收藏
    • 分享