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  1. interface_master interface_master Public

    A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).

    Jupyter Notebook 15 4

  2. castep_elnes_parser castep_elnes_parser Public

    A simple python script for parsing [CASTEP](http://www.castep.org/) output files especially for ELNES calculations.

    Python 1

  3. lcaonet lcaonet Public

    LCAONet - MPNN including electronic structure and orbital information, physically motivatied by the LCAO method.

    Python 1

  4. cnidcal cnidcal Public

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  5. ck_edge_maker ck_edge_maker Public

    A dedicated Python script for making smeared C-K edge spectra from the hdf5 dataset of eigenvalues and dynamical structure factors

    Python

  6. torch_benchmark torch_benchmark Public

    Python

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