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Massband

Molecular Dynamics post processing tools for large scale simulation data.

TODO: heatmap von den charges in den Trainignsdaten mit rdkit TODO: plumed selector to plot CVs e.g. 2D angle via distance, cation-anion distance TODO: something with clusters?

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Release files for massband 0.1.5

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Source distribution for massband 0.1.5
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massband-0.1.5.tar.gz 314.5 kB With provenance Details

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