• mad-train.xyz: Training set of the MAD dataset stored in the extended XYZ format.
• mad-val.xyz: Validation set of the MAD dataset stored in the extended XYZ format.
• mad-test.xyz: Test set of the MAD dataset stored in the extended XYZ format.
• mad-mc3d.aiida: AiiDA database archive for the MC3D subset of the MAD dataset.
• mad-mc3d-rattle.aiida: AiiDA database archive for the MC3D-rattle subset of the MAD dataset.
• mad-mc3d-random.aiida: AiiDA database archive for the MC3D-random subset of the MAD dataset.
• mad-mc3d-surfaces.aiida: AiiDA database archive for the MC3D-surfaces subset of the MAD dataset.
• mad-mc3d-clusters.aiida: AiiDA database archive for the MC3D-clusters subset of the MAD dataset.
• mad-mc2d.aiida: AiiDA database archive for the MC2D subset of the MAD dataset.
• mad-shiftml-molcrys.aiida: AiiDA database archive for the SHIFTML-molcrys subset of the MAD dataset.
• mad-shiftml-molfrags.aiida: AiiDA database archive for the SHIFTML-molfrags subset of the MAD dataset.
• mad-bench-mad-settings.xyz : MAD benchmark computed with the MAD dataset DFT settings and stored in the extended XYZ format.
• mad-bench-mptrj-settings.xyz: MAD benchmark computed with the MPtrj DFT settings and stored in the extended XYZ format.
• mad-landmarks.chemiscope.json.gz: Chemiscope visulaization file contatining the landmark points for the SketchMap projections of the MAD dataset obtained using PET-MAD model features.
• mad-subsets.chemiscope.json.gz: Chemiscope visulaization file contatining the MAD dataset subsets visulaization using the SketchMap projections obtained from the PET-MAD model features.
• mad-bench.chemiscope.json.gz: Chemiscope visulaization file contatining the MAD benchmark visulaization using the SketchMap projections obtained from the PET-MAD model features.
• mad-aiida-aux.zip: A zipped folder containing the AiiDA database archives for the MAD benchmark calculations, as well as some auxiliary calculations done for the MAD dataset.