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. 2024 May 10;4(5):367–378. doi: 10.1038/s43588-024-00627-2

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© The Author(s) 2024

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Fig. 4 — The QM data can be accessed via the PDB ID. The properties are split by atom properties and molecular properties. Examples of the calculated molecular properties are given. The electronic densities are provided in a separate file. The MD data are also subdivided by PDB ID. The properties are calculated either for all atoms, for each timestep (frame), or for the whole trajectory, as indicated by the name.