choderalab / modelforge

Infrastructure to implement and train NNPs
https://modelforge.readthedocs.io/en/latest/
MIT License
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Dataset infrastructure work #14

Closed wiederm closed 10 months ago

wiederm commented 10 months ago

The goal is to develop infrastructure to retrieve and upload datasets from/to public infrastructure (QCArchive, zenodo, hugging face). The retrieved dataset will be processed and converted to npz format for easy downstream access.