[WIP] Scripts to create pretraining dataset #65
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This PR will have the scripts to generate the pretraining dataset discussed in #64. So far I've implemented the dipeptides subset. Let me know if this looks good. @giadefa I'd especially appreciate your feedback on what conformations to include, since you have experience on pretraining with large amounts of semi-empirical data.
The script only takes a few hours to run on my laptop. It generates about 310 MB of output data. I estimate the complete pretraining dataset will be around 10 GB, assuming we include the same molecules as the standard dataset and the same level of sampling for the other subsets.