pubchemqc-pm6

The PubChemQC PM6 dataset consists of optimized molecular geometries and electronic properties calculated by the PM6 method for 94.0% of the 91.6 million molecules cataloged in PubChem Compounds retrieved on August 29, 2016. In addition to neutral states, the cationic, anionic, and spin flipped electronic states of respectively 56.2%, 49.7%, and 41.3% of the molecules have also been studied. As such, the grand total of the PM6 calculations amounted to 221 million.

Type: Dataset
Imported from Hugging Face
Popularity: 2 likes on Hugging Face
License: cc-by-4.0
Source: https://huggingface.co/datasets/molssiai-hub/pubchemqc-pm6
Tags: annotations_creators:crowdsourced, source_datasets:pubchem, source_datasets:pubchemqc-pm6, homo-lumo-gaps, energy, dipole-moments, quantum-chemistry, pubchem, small-molecules, ir-frequencies, ir-intensities
Updated: 2026-10-01

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