Add BH9 benchmark #242
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Add BH9 benchmark #242
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ElliottKasoar
added
new benchmark
| ref_energies = {} | ||
| labels = [ | ||
| path.stem.replace("TS", "") | ||
| for path in sorted((data_path / "BH9_SI" / "XYZ_files").glob("*TS.xyz")) |
Collaborator
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Where does the ordering of rxn_count come from for the ref_fname files?
This returns a list in an order you don't necessarily expect:
['01_10', '01_11', '01_12', '01_13', '01_14', '01_15', '01_16', '01_17', '01_18', '01_19', '01_1', '01_20', '01_21', '01_22', ... ]
So this may not be quite what's intended?
| BENCHMARK_NAME = "BH9" | ||
| DOCS_URL = ( | ||
| "https://ddmms.github.io/ml-peg/user_guide/benchmarks/" | ||
| "molecular.html#bh9-reaction-barriers" |
Collaborator
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Just to note this is fine as long as you intend to have the section in the docs called "BH9 reaction barriers" rather than just "BH9"
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Summary
BH9 reaction barriers dataset.
Journal of Chemical Theory and Computation 2022 18 (1), 151-166
DOI: 10.1021/acs.jctc.1c00694
Linked issue
Resolves #
Progress
Testing
MACE-OMOL, MACE-OMOL-LR, ORBMOL, UMA
New decorators/callbacks