Add OpenFF-Tors benchmark #239
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ElliottKasoar
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Summary
OpenFF-Tors benchmark dataset for torsional angles.
The Journal of Physical Chemistry B 2024 128 (32), 7888-7902.
DOI: 10.1021/acs.jpcb.4c03167.
Linked issue
Resolves #
Progress
Testing
MACE-OMOL, UMA, ORBMOL, MACE-OMOL-LR
New decorators/callbacks