Open Jeffery-Li0513 opened 1 year ago
gap_fit doesn't generate glue potentials. To clarify, would you like to use the Glue model within QUIP?
Before I train my GAP potential, I want to subtrate a screened Coulomb potential by "core_param_file" and "core_ip_args" parameters. But I don't know how to fit a screened Coulomb potential by QUIP. Isn't it QUIP fitting?
It's not fitted by QUIP. You can edit a template Glue XML file by hand - just give the input points to the splines.
While using the Glue as a core potential has its merits, most of the functionality is superseded by using 2-body descriptors in GAP. You'll need data in your database to represent highly energetic configurations.
I want to use gap_fit to generate a glue potential. But I don't know how to set relevent parameters. Who can provide me an example?