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ml_peg/calcs/lanthanides/isomer_complexes/calc_isomer_complexes.py
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…s.py Co-authored-by: Elliott Kasoar <45317199+ElliottKasoar@users.noreply.github.com>
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ElliottKasoar
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Pending checking we're happy with the results, this looks great!
joehart2001
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joehart2001
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ml_peg/analysis/lanthanides/isomer_complexes/analyse_isomer_complexes.py
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Summary
Adds the lanthanide isomer complexes benchmark: relative isomer energies compared
to r2SCAN-3c references, MAE table, parity plot, and structure viewer.
Linked issue
Resolves #
Progress
Testing
Tested models: mace-mp-0a, orb-v3-consv-inf-omat.
New decorators/callbacks