Lanthanides #320
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Lanthanides #320
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| charge_path = iso_dir / ".CHRG" | ||
| uhf_path = iso_dir / ".UHF" | ||
| charge = ( | ||
| float(charge_path.read_text().strip()) if charge_path.exists() else 0.0 |
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UMA raises an error
TypeError: Invalid type for charge: <class 'float'>. Charge must be an integer representing the total charge on the system.
Can we change this to int and 0?
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yep int and 0 works.
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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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