peterspackman/crystalexplorer

Stars
2
Language
C++
License
GNU Lesser Genera...
Created 4 months ago
Updated 3 months ago

peterspackman/crystalexplorer

peterspackman

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Crystal structure analysis with Hirshfeld surfaces, intermolecular interaction energies and more

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Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python

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Simple binary format, designed to be a small dependency enabling quick ‘cross-platform’ transport between C, C++ and Fortran

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Python wrapper around fortran dftd3 library

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