Data for manuscript: "Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients"
收藏Figshare2026-01-27 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Data_for_manuscript_Gradients_not_needed_ML-driven_propagation_of_nonadiabatic_molecular_dynamics_without_reference_gradients_/30774632
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资源简介：
Dataset containing ML-models as well as datasets described in the paper.Auxiliary data for CHD is split into 4 shards, due to the size of the dataset. The AIQM1/MRCI data for azobenzene is available at:https://github.com/dralgroup/al-namd
创建时间：
2026-01-27
