ANI-1 data set: 20M DFT energies for non-equilibrium small molecules
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https://springernature.figshare.com/articles/dataset/ANI-1_data_set_20M_DFT_energies_for_non-equilibrium_small_molecules/5287732/1
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资源简介：
Contains more than 20 million non-equilibrium conformations and density function theory (DFT) energies for small molecules. The molecules contain between 1 and 8 heavy atoms. The DFT calculations were carried out with the wb97x density functional with the 6-31g(d) basis set. Possible use cases include development of machine learned potentials.
本数据集包含超过2000万个小分子的非平衡构象与密度泛函理论（DFT）能量数据，所涉及的小分子均含有1至8个重原子。本次DFT计算采用wb97x密度泛函与6-31g(d)基组完成，其潜在应用场景包括机器学习势函数的开发。
提供机构：
figshare
创建时间：
2017-12-14
