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Popular repositories

  1. kinisi kinisi Public

    Forked from bjmorgan/kinisi

    A Python package for estimating diffusion properties from molecular dynamics simulations.

    Python

  2. DebyeCalculator DebyeCalculator Public

    Forked from FrederikLizakJohansen/DebyeCalculator

    A vectorised implementation of the Debye Equation on CPU and GPU

    Jupyter Notebook

  3. ani-1xnr-Nature-Chemistry-2024- ani-1xnr-Nature-Chemistry-2024- Public

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    Machine learning interatomic potential for condensed-phase reactive chemistry

  4. debyer debyer Public

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    Debye's scattering equation & other analysis of atomistic models.

    C++

  5. Dans_Diffraction Dans_Diffraction Public

    Forked from DanPorter/Dans_Diffraction

    Reads crystallographic cif files and simulates diffraction

    Jupyter Notebook

  6. mace mace Public

    Forked from ACEsuit/mace

    MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

    Python