Criegee22 Benchmark #256
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Criegee22 Benchmark #256
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ElliottKasoar
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| model_dir = DATA_PATH / MODELS[0] | ||
| if model_dir.exists(): | ||
| labels = sorted([f.stem for f in model_dir.glob("*.xyz")]) | ||
| structs = [ |
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So this currently returns a list of length 44, since we store two structures for "rct" and "ts" states separately.
This potentially leads to a mismatch in the structures. We could filter this by name, or alternatively, would it actually be useful to visualise each pair for each scatter? If so I'd suggest we save them in a single file.
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Summary
Criegee22 dataset for reactions involving Crieegee intermediates.
C. D. Smith, A. Karton. J. Comput. Chem. 2020, 41, 328–339.
DOI: 10.1002/jcc.26106
Linked issue
Resolves #
Progress
Testing
MACE-OMOL, MACE-OMOL-LR, ORBMOL
New decorators/callbacks