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