CYCLO70 Benchmark #252
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CYCLO70 Benchmark #252
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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")]) |
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I think this has the same problem as #256, where either we need the glob to be more specific, or we could write the structures to the same file if they're all useful to visualise
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Summary
CYCLO70 dataset for pericyclic reaction barriers.
CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics
and Thermochemistry Evaluation
Javier E. Alfonso-Ramos, Carlo Adamo, Éric Brémond, and Thijs Stuyver
Journal of Chemical Theory and Computation 2025 21 (18), 8907-8917
DOI: 10.1021/acs.jctc.5c00925
Linked issue
Resolves #
Progress
Testing
MACE-OMOL, MACE-OMOL-LR, ORBMOL
New decorators/callbacks