WIP: EOS test as in section A13 of mace mp0 paper #327
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pgrigorev
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ElliottKasoar
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Summary
EOS test for three phases as in A13 of mace-mp0 paper. W, Mo and Nb are checked with one extra phase A15. I have not yest come up with a metric, hopefully we can think about it together.
To help to think about the metric and integration to the interactive app here is a plot that can be done with the results.
The performance varies quite a lot between the models, should be interesting to put a number on it. I attach also the reference data: equation_of_state.zip
I should be able to get similar data for Ta, non BCC Zr, Ti and maybe a couple of more metals.
Linked issue
Resolves #310
Progress
Testing
'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