Training datasets for AIMNet2 machine-learned neural network potential
收藏Figshare2024-11-07 更新2026-04-28 收录
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The datasets contain molecular structures and the properties computed with B97-3c (GGA DFT) or wB97M-def2-TZVPP (range-separated hybrid DFT) methods. Each data file contains about 20M structures. DFT calculation performed with ORCA 5.0.3 software. Properties include energy, forces, atomic charges, and molecular dipole and quadrupole moments.
创建时间：
2024-11-07
