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openmm / spice-dataset

A collection of QM data for training potential functions
MIT License
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Add filtering of high-force/energy to HDF5 file downloader #40

Closed jchodera closed 2 years ago

jchodera commented 2 years ago

@peastman : Did you want to modify the HDF5 file downloader to include the filtering step, and set the default to the one you have been recommending from your experiments?

peastman commented 2 years ago

I plan to. I'm still have a few more tests to run first.