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ElliottKasoar
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Summary
NCIAtlas R739x5 benchmark for repulsive contacts between molecular fragments.
Journal of Chemical Theory and Computation 2021 17 (3), 1548-1561.
Linked issue
Resolves #
Progress
Testing
MACE-OMOL, UMA-S-1P1-OMOL, ORBMOL
New decorators/callbacks