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libAtoms / QUIP

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
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How can I fit a Glue potential by gap_fit? #500

Open Jeffery-Li0513 opened 1 year ago

Jeffery-Li0513 commented 1 year ago

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?

albapa commented 1 year ago

gap_fit doesn't generate glue potentials. To clarify, would you like to use the Glue model within QUIP?

Jeffery-Li0513 commented 1 year ago

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?

albapa commented 1 year ago

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While using the Glue as a core potential has its merits, most of the functionality is superseded by using 2-body descriptors in GAP.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.