divelab/PubChemQCR download history
divelab/PubChemQCR is a dataset on the Hugging Face Hub. In the last 30 days it was downloaded 616 times (144 in the last 7 days), and 14,256 times in total. It ranks #28,000 among datasets by monthly downloads.
PubChemQCR Description PubChemQCR dataset contains the relaxation trajectory of ~3.5 million small molecules, which can facilitate the development of machine learning interatomic potential (MLIP) models. The relaxation is performed sequentially using PM3, Hartree-Fock, an