ANI-1 data set: 20M DFT energies for non-equilibrium small molecules
收藏NIAID Data Ecosystem2026-03-10 收录
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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.
创建时间：
2017-12-14
