graphs-datasets/MD17-aspirin download history

graphs-datasets/MD17-aspirin is a graph ml dataset on the Hugging Face Hub. In the last 30 days it was downloaded 102 times (20 in the last 7 days), and 1,898 times in total. It ranks #112,282 among datasets by monthly downloads.

Dataset Card for aspirin Dataset Summary The aspirin dataset is a 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

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