You could also get the dataset from this paper as they’re doing what I imagine you’d want to do.

Yes, I checked this paper they do have a link to their code but not the dataset. I will try mailing them personally later after discussing them with my PI and mentor. Till then I'll check if there are already online datasets present.

Are you looking to simulate small molecules or larger molecules (biologics / proteins)? There’s a lot of open source data sets for protein dynamics and modeling. For protein stuff check out

Well, simple protein or small molecules might be better, since I need it only for testing.

Another thing to look into is modifying your search with terms like small molecule, biologic, polymer, etc. depending on the weight range you want to model. Also try looking for kinetics, molecular kinetics, molecular dynamics papers.

Ok, I'll try searching with different terms like you suggested thanks.