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@AI4MD-lab

AI4MD_lab

Open-source tools for phonon spectroscopy, atomic-scale microscopy, and machine-learned interatomic potentials.

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  1. pySED pySED Public

    pySED is a tool for calculating Phonon Spectral Energy Density and phonon lifetimes from MD simulation trajectories.

    sed 59 12

  2. MDtrace MDtrace Public

    Molecular Dynamic Trajectory Trace — tracing phonon and vibrational physics in MD trajectories.

    Python 2

  3. PESMaker PESMaker Public

    Foundation-potential-assisted workflow for application-oriented machine-learning potential dataset generation.

    Python 9 2

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