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openmm / spice-dataset

A collection of QM data for training potential functions
MIT License
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Data missing for entry `54X VAL` in spice 2.0.1 #106

Closed leifjacobson closed 4 months ago

leifjacobson commented 4 months ago

Downloaded spice 2.0.1 from zenodo and found one entry that appears to be missing data. conformations, dft_energy, etc. all report the shape to be zero. It does have a smiles string though.

peastman commented 4 months ago

That's correct. It's a dimer from the ligand / amino acid subset. There was only one conformation for it to begin with, and that conformation was excluded because the forces were too large.

leifjacobson commented 4 months ago

OK, no problem, just reporting for your own knowledge in case it was a mistake. Thanks for sharing the nice dataset, please close this issue if needed.