graphs-datasets/MD17-benzene download history

graphs-datasets/MD17-benzene is a graph ml dataset on the Hugging Face Hub. In the last 30 days it was downloaded 96 times (21 in the last 7 days), and 1,990 times in total. It ranks #117,245 among datasets by monthly downloads.

Dataset Card for benzene Dataset Summary The benzene dataset is molecular dynamics (MD) dataset. The total energy and force labels for each dataset were computed using the PBE+vdW-TS electronic structure method. All geometries are in Angstrom, energies and forces are given in k

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