Add NCIA_HB300SPXx10 benchmark #228
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ElliottKasoar
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UMA seems to have similar trouble here to NCIA_IHB100x10 (#230), although less extreme.
I also think we probably want a density plot here.
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Summary
NCIAtlas HB300SPXx100 benchmark of hydrogen bonds extended to sulfur, phosphorus, and halogens.
Journal of Chemical Theory and Computation 2020 16 (10), 6305-6316.
Linked issue
Resolves #
Progress
Testing
MACE-OMOL, UMA-S-1P1-OMOL, ORBMOL
New decorators/callbacks