CGCNN crystal representation

Turns a crystal into 64 numbers that describe it. Those numbers are one block of the input to QRF95; they are not an answer to anything on their own.

Supplies	a 64-dimensional crystal representation
Record	m742g-g0k14, v2.0
Status	historical — v2.0 is the last version

It is not a classifier

It was trained on metallicity labels, but what is published is the vector from its middle, not the class at its end. load_model refuses to serve it as a model and says so:

this artifact is published as a feature extractor, not as a model that answers
a question

If you want a metal-or-insulator answer, use the metallicity classifier instead. That one carries a threshold and measured performance; this one carries neither.

Use it

You do not load this directly. QRF95's record already contains the files it needs, so downloading QRF95 is enough.

Where it comes from

E. Patyukova, J. Yin, S. Basak, S. Pinilla Sanchez, A. Elena and G. Teobaldi, Automatic generation of input files with optimised k-point meshes for Quantum ESPRESSO self-consistent field single-point total energy calculations, Digital Discovery, 2026, 5, 2968–2982. doi:10.1039/d5dd00565e

#14 tracks removing the dependency on it.