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JawLeighy/
GoldDIGR-calculation-intermediates

cc-by-4.0

chemistry

computational-chemistry

reaction-discovery

transition-states

dft

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GoldDIGR — Calculation Intermediates

Intermediate computational-chemistry results from the GoldDIGR reaction-discovery pipeline: extracted/processed geometries (all-pdf-xyz), transition-state searches (Possible-TS, TSOPT), IRC paths, frequency calculations, reaction-class labels, and HDF5 result bundles, organized by publisher source (ACS, RSC, Wiley, AAAS, SpringerNature, CellPress, JPCC).

What this is / isn't

Included: computed and derived data only — XYZ… See the full description on the dataset page: https://huggingface.co/datasets/JawLeighy/GoldDIGR-calculation-intermediates.