New benchmark: Elemental Transition Metals Vacancy Formation Energies#390
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alxdr-peuch wants to merge 1 commit intoddmms:mainfrom
Open
New benchmark: Elemental Transition Metals Vacancy Formation Energies#390alxdr-peuch wants to merge 1 commit intoddmms:mainfrom
alxdr-peuch wants to merge 1 commit intoddmms:mainfrom
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Summary
This benchmark looks to assess the performance of the models in predicting vacancy formation energies for 42 fcc or hcp elemental transition metal structures. This is done by assessing mean absolute errors (MAEs) between predicted and reference (PBE) vacancy formation energies values. For each elemental transition metal structure, the vacancy formation enthalpy is determined by evaluating the total energy of the cell containing the monovacancy and evaluating the total energy of the undefected cell and comparing these. Note: the undefected cell energy is scaled by a fraction in order to conserve the appropriate number of atoms.
Linked issue
Resolves #318
Progress
Testing
Models tested:
mace-matpes-r2scan
mace-mp-0a
mace-mp-0b3
mace-mpa-0
mace-omat-0
orb-v3-consv-inf-omat
pet-mad
New decorators/callbacks
No