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1. materialsproject/pymatgen materialsproject/pymatgen Public

   Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

   Python 1.5k 846

2. henniggroup/VASPsol henniggroup/VASPsol Public

   Solvation model for the plane wave DFT code VASP.

   Fortran 130 85

3. henniggroup/MPInterfaces henniggroup/MPInterfaces Public

   Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).

   Python 71 48

4. hackingmaterials/atomate hackingmaterials/atomate Public

   atomate is a powerful software for computational materials science and contains pre-built workflows.

   Python 240 171

5. gomat gomat Public

   Go + MaterialsProject

   Go 1

6. materialsproject/fireworks materialsproject/fireworks Public

   The Fireworks Workflow Management Repo.

   Python 351 182