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February 19, 2026 14:56
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made some fixes and clean ups, and my numbers match the paper for mace-omol and uma-s. im happy, @ElliottKasoar?
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Summary
3dTMV dataset for transition metal complex vertical ionization energies.
Journal of Chemical Theory and Computation 2023 19 (18), 6208-6225
Linked issue
Resolves #
Progress
Testing
MACE-OMOL, MACE-POLAR
New decorators/callbacks