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  1. deepqmc/deepqmcdeepqmc/deepqmcPublic

    Deep learning quantum Monte Carlo for electrons in real space

    Python 421 63

  2. pyberny/pybernypyberny/pybernyPublic

    Molecular structure optimizer

    Python 132 30

  3. microsoft/skalamicrosoft/skalaPublic

    Skala exchange-correlation functional

    Python 245 34

  4. libmbd/libmbdlibmbd/libmbdPublic

    Many-body dispersion library

    Fortran 65 21

  5. xml2structxml2structPublic

    Fast XML reader for Matlab

    C++ 5 1

  6. monamonaPublic

    Calculation framework

    Python 13