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libAtoms / QUIP

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
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potential parameters file #647

Open niloufareabi opened 3 months ago

niloufareabi commented 3 months ago

Hi everyone! I've just begun using quippy and I have a question about the potential parameters file. How can I make a tight binding parameters file (xml) for the material of my own interest? Is there any code or package for this?

gabor1 commented 3 months ago

That's a physics question. The answer unfortunately is that you can't, because parameterising a new tight binding model is always new research. This is why people are not using TB very much. Look at machine learned force fields instead! (Search for "MACE force field" for example)

niloufareabi commented 3 months ago

@gabor1 Thanks a lot for your reply. Actually I aimed to use MACE then I wanted to make an extended xyz file, then I used a tutorial of GAP and then I realized I need a xml file for that :)))) So can you give me a hint about making extended xyz file too!

gabor1 commented 3 months ago

ASE will export a structure in extended xyz format of you specify "extxyz"

gabor1 commented 3 months ago

Just to try, there are example XML filters for NRL's TB parameterization of a few elemental metals in the QUIP package in the "parameters" directory