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  1. datamodel_b06 datamodel_b06 Public

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    Preliminary data model for CRC 1333 project B06.

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    Tools for evaluating spectra and chromatograms.

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  5. monitor_VASP_convergence monitor_VASP_convergence Public

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    Plots the evolution of forces and energy from VASP's OUTCAR file. Useful for analyzing optimization progression between or during job submissions.

    Python

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