SymQM-3k is a dataset of 3,967 small organic molecules with
DFT-validated point group symmetry and symmetry-resolved molecular
orbital spectra. It is the first molecular ML dataset where orbital
irreducible representation (irrep) labels are primary outputs of the
quantum chemistry calculation rather than post-hoc annotations.
Total… See the full description on the dataset page:
https://huggingface.co/datasets/taradutt007/symqm3k.
