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Azobenzene trajectories, MLatom

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NIAID Data Ecosystem2026-05-02 收录
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https://figshare.com/articles/dataset/Azobenzene_trajectories_MLatom/25574358
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资源简介:
trans-Azobenzene Landau-Zener NAMD trajectories ran in MLatom: 1) ODM2/MRCI-SD 2) AIQM1/MRCI-SD The trajectories were propagated with the pre-release development version of MLatom which used slightly different data format for trajectories. We converted the pre-release format to the released format by replacing the json dictionary keys with the corresponding keys from the released version of MLatom wherever possible. However, in the pre-release version, only the maximum hopping probabilities were saved, and not the list of all of them as in the released version. Hence, in the converted json files, we save those maximum probabilities under the key max_hopping_probability and while in the released json files you will find all probabilities under the key hopping_probabilities.
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2024-06-05
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