Release of GFN2-xTB data?

openmm / spice-dataset

A collection of QM data for training potential functions

MIT License

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Release of GFN2-xTB data? #117

Closed sarmaier closed 3 days ago

sarmaier commented 3 days ago

Hello! Thank you so much for your dataset! I recently saw this package https://www.openqdc.io/datasets/spice_vl2 and wondered if you had any plans to put out GFN2-xTB data for SpiceV2 yourself?

peastman commented 3 days ago

No plans to do it. GFN2-xTB is really cheap to compute. If you want to compute it yourself, it will probably only take a few hours.