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Supporting data of submitted paper "Machine learning of microscopic structure-dynamics relationships in complex molecular systems".

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StrDynRel

Supporting data of submitted paper "Machine learning of microscopic structure-dynamics relationships in complex molecular systems".

  • input_hdf5/: folder containing hdf5 compressed input trajectories
  • joint_notebook_example.ipynb: example notebook of how SOAP&LENS dataset is bulid and analyzed
  • functions* : some useful functions called by the ipynb
  • MovieS1.mp4: supplementary movie

cpctools package is a dependence. Install it from https://pypi.org/project/cpctools/:

pip install cpctools

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Supporting data of submitted paper "Machine learning of microscopic structure-dynamics relationships in complex molecular systems".

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