> For the complete documentation index, see [llms.txt](https://docs.materialsproject.org/llms.txt). Markdown versions of documentation pages are available by appending `.md` to page URLs; this page is available as [Markdown](https://docs.materialsproject.org/apps/explorer-apps/mof-explorer/property-definitions/electronic-structure.md).

# Electronic Structure

Band gaps are computed using Pymatgen's [EIGENVAL parser](https://pymatgen.org/pymatgen.io.vasp.outputs.html#pymatgen.io.vasp.outputs.Eigenval.eigenvalue_band_properties), which uses the Kohn-Sham eigenvalues to compute the energy gap. In all cases, the displayed band gap is from a self-consistent calculation. We note that band gaps using the PBE functional are typically underpredicted compared to experiment. Although available for only a portion of the QMOF Database, band gaps calculated with the HSE06 functional are likely to be more accurate.

Density of states: TBD.


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