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kyonofx / mlcgmd

[TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks
MIT License
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LAMMPS files and additional configs? #8

Closed arthurfeeney closed 1 month ago

arthurfeeney commented 3 months ago

Hello, I have been playing around with this repo and have a couple of minor questions:

  1. Are the LAMMPS input files used to generate the datasets available? Or can they be shared? ~2. Are the config files used for the experiments saved somewhere? ATM, there's only two. For instance, a config for the PnR model on the polymer dataset seems to not be included in the repo.~ Oh nvm, about Q2, noticed in the paper that the PnR was only used for the battery dataset.