Adding SBH17 surface barriers benchmark#375
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gkleryoung wants to merge 1 commit intoddmms:mainfrom
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ElliottKasoar
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new benchmark
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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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| def get_system_names() -> list[str]: | ||
| """ | ||
| Get list of X23 system names. |
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| Get list of X23 system names. | |
| Get list of SBH17 system names. |
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| calc = model.get_calculator() | ||
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| # Do not want D3 as references here are dispersionless PBE | ||
| # calc = model.add_d3_calculator(calc) | ||
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| # Download SBH17 dataset | ||
| # sbh17_dir = ( | ||
| # download_s3_data( | ||
| # key="inputs/surfaces/sbh17/sbh17.zip", | ||
| # filename="sbh17.zip", | ||
| # ) | ||
| # / "sbh17" | ||
| # ) | ||
| sbh17_dir=Path("/home/gk504/localCodeFolder/proj-other/ml-peg-contrib/sbh17") |
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| calc = model.get_calculator() | |
| # Do not want D3 as references here are dispersionless PBE | |
| # calc = model.add_d3_calculator(calc) | |
| # Download SBH17 dataset | |
| # sbh17_dir = ( | |
| # download_s3_data( | |
| # key="inputs/surfaces/sbh17/sbh17.zip", | |
| # filename="sbh17.zip", | |
| # ) | |
| # / "sbh17" | |
| # ) | |
| sbh17_dir=Path("/home/gk504/localCodeFolder/proj-other/ml-peg-contrib/sbh17") | |
| # Do not want D3 as references here are dispersionless PBE | |
| calc = model.get_calculator() | |
| # Download SBH17 dataset | |
| sbh17_dir = ( | |
| download_s3_data( | |
| key="inputs/surfaces/SBH17/SBH17.zip", | |
| filename="sbh17.zip", | |
| ) | |
| / "sbh17" | |
| ) |
This should work now the data is uploaded
| with open(sbh17_dir / "list") as f: | ||
| systems = f.read().splitlines() | ||
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| for system in systems: |
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Could you add tqdm around this so we can get a progress bar?
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ElliottKasoar
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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
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| SBH17 | ||
| ================================ |
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| SBH17 | |
| ================================ | |
| SBH17 | |
| ===== |
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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