Adding SBH17 surface barriers benchmark#375
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gkleryoung wants to merge 10 commits intoddmms:mainfrom
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looks really good! @gkleryoung would you be able to send us the input data for the calculation so we can upload it? |
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Thanks for this!
Can you have a go at applying the pre-commit (see https://ddmms.github.io/ml-peg/developer_guide/get_started.html#automatic-coding-style-check (you can also run this outside of making new commits e.g. pre-commit run --all-files), just to make sure all of our tests pass
Co-authored-by: Elliott Kasoar <45317199+ElliottKasoar@users.noreply.github.com>
Co-authored-by: Elliott Kasoar <45317199+ElliottKasoar@users.noreply.github.com>
Co-authored-by: Elliott Kasoar <45317199+ElliottKasoar@users.noreply.github.com>
Co-authored-by: Elliott Kasoar <45317199+ElliottKasoar@users.noreply.github.com>
| ref_path = sbh17_dir / system / "barrier_pbe" | ||
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| gp = read(gp_path, index=0, format="vasp") | ||
| gp.calc = calc |
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Can you add a default spin (multiplicity) and charge? See similar changes here: https://github.com/ddmms/ml-peg/pull/384/changes
I very recently discovered Orb's omol model always requires both to be set, annoyingly
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Summary
Scripts to calculate activation barriers to dissociative chemisorption from the gas phase, for 16 adsorbate-surface combinations, and compare to PBE (dispersionless) datapoints from published SBH17 dataset. This simply requires 2 single-point calculations, as E(barrier) = E(transition state) - E(gas phase) , and the results can be put on a scatter plot.
Linked issue
Resolves #311
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