How to compare the property of the samples the mattergen generated

[yuhao1982]

I came up a question of how to measure the quality in terms of a material property. For example, for energy property, as the molecular with large number of atoms may has larger energy than the one with small number of atoms assuming other conditions are almost the same. It seems not fair to say that the model generated large atoms is better(in terms of energy if we want to optimize energy) than model generated small atoms, as the number of atoms mattergen generated is sampled from a fixed distribution a priori. So do we need a kind of normalization. e.g. energy / num_atoms as a metric to measure the quality of generation models ? Is this kind of problem settled in mattergen code?

[ClaudioZeni]

Hi,

We use energy above the convex hull in eV/atom as a quality metric for the generated structures, as is commonplace in the field of computational materials discovery. You can read more detailed information about it in the published paper.

Best regards,

Claudio