This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

  • eQM7.tar.gz: The eQM7 dataset. For all 6868 molecules, four extended XYZ files are stored, containing all 500 perturbations per molecule. Read the README file for more information.
  • hessians.tar.gz: An archive containing the hessians and optimized geometries for each of the 6868 molecules in the eQM7 dataset.
  • reference_hessians.tar.gz: An archive containing the hessians and optimized geometries of the reference molecules for the eMLP.
  • README.txt: Detailed description of the dataset and all the files.