Skip to content

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.