Metallicity
Whether a material conducts. It is not written into an input file directly — it changes both how dense the mesh must be and whether smearing applies.
| Quantity | What it is | Model |
|---|---|---|
is_metal |
True when the DFT band gap is zero | CGCNN |
band_gap |
The gap itself, in eV | none |
There are two published CGCNNs here and only one answers a question:
| What you get | Servable? | |
|---|---|---|
is_metal/cgcnn |
metal or insulator | yes |
representation/cgcnn |
64 numbers describing a crystal | no |
They were fitted on different data for different purposes, so their numbers do not belong side by side.