coarse-graining / cgnet

learning coarse-grained force fields
BSD 3-Clause "New" or "Revised" License
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schnet notebook: clean version #110

Closed brookehus closed 5 years ago

brookehus commented 5 years ago

Must be too tired to rebase correctly. Anyway:

Check this out! I would appreciate a bit more embellishing on the descriptions. I'm ok if you PR directly to this branch for descriptions, but would prefer to discuss changes you want to make to the code.

Note that you probably don't want to "run all". I have two places where you can uncomment to make the dataset and simulation data smaller.

It would be good to switch device to GPU and also test this out.

@Dom1L I know you're busy so no pressure to review! Just adding you b/c you did a lot of the work.

brookehus commented 5 years ago

OMG, one more try.