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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).

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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.

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3. lcaonet lcaonet Public

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

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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

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6. torch_benchmark torch_benchmark Public

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