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  1. mcpy mcpy Public

    Python package designed to run atomistic Monte Carlo simulations.

    Jupyter Notebook 7 2

  2. npl npl Public

    The NanoParticleLibrary (NPL) is a Python library for simulating and optimizing nanoparticle structures, built on ASE.

    Python 1

  3. bayesaenet bayesaenet Public

    Python library for benchmarking uncertainty-aware neural network potentials, comparing variational Bayesian inference and deep ensembles within the aenet-PyTorch framework.

    Python