Uncertainty Driven Dynamics for Active Learning of Interatomic Potentials. Glycine and Acetylacetone Data.
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资源简介：
Data generated and analyzed in M.Kulichenko et. al. Uncertainty Driven Dynamics for Active Learning of Interatomic Potentials. Nat. Comput. Sci (2023). Glycine data sets (MD-AL and UDD-AL). Acetylacetone MD and UDD trajectories. See README.md for details.
创建时间：
2023-01-12
