Advice on using DPGEN for amorphous materials

[ramic-k]

Hi,

I see that a lot of examples are for the materials with a unit cell, or crystalline materials. I was wondering what would your advice be for example polymers. I want to use DPGEN to create a potential for atactic Polystyrene, and was wondering what would should I aim for when providing the initial structure. Due to use of VASP I assume one cannot go to crazy with the number of atoms? Or if you can point in a direction or an example of DPGEN used for polymer, that would be great as well!

[AnguseZhang]

I'm not familiar with polymer simulations. There is one publication which combines coarse graining simulation with DP, https://pubs.rsc.org/en/content/articlelanding/2020/SM/D0SM01019G. There's another work which uses graph neural network to simulate PEG https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02214. Hope it can help.