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  1. MLDensity_tutorial MLDensity_tutorial Public

    Tutorial files to work with ML for the charge density in molecules and solids

    Cython 9 1

  2. descriptors_ml descriptors_ml Public

    Simple jupyter notebook for testing representations of atomistic structure on ML problems

    Jupyter Notebook

  3. Z2Pack Z2Pack Public

    Forked from Z2PackDev/Z2Pack

    A tool for calculating topological invariants.

    Python

  4. Z2PackDev/Z2Pack Z2PackDev/Z2Pack Public

    A tool for calculating topological invariants.

    Python 85 52

  5. marcobn/PAOFLOW marcobn/PAOFLOW Public

    Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)

    Python 37 16

  6. graphene-oxide graphene-oxide Public

    Scripts to create graphene oxide structures

    Python 3