Training datasets for AIMNet2 machine-learned neural network potential
收藏DataCite Commons2025-01-27 更新2025-04-16 收录
下载链接：
https://kilthub.cmu.edu/articles/dataset/Training_datasets_for_AIMNet2_machine-learned_neural_network_potential/27629937/2
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资源简介：
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.
提供机构：
Carnegie Mellon University
创建时间：
2025-01-27
