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Datasets:
InstaDeepAI
/
MLIPAudit-data

Languages:
English
Dataset card Files Files and versions
xet
Community
17
MLIPAudit-data
25.8 MB
  • 3 contributors
History: 41 commits
lcolonn's picture
lcolonn
feat: add folmsbee to conformer selection (#17)
f16cc7b 17 days ago
  • .gitattributes
    2.46 kB
    initial commit 11 months ago
  • README.md
    360 Bytes
    Create README.md (#3) 10 months ago
  • bond_length_distribution.zip
    2.34 kB
    xet
    Upload bond_length_distribution.zip (#14) 8 months ago
  • conformer_selection.zip
    3.58 MB
    xet
    feat: add folmsbee to conformer selection (#17) 17 days ago
  • dihedral_scan.zip
    3.09 MB
    xet
    Upload dihedral_scan.zip 10 months ago
  • folding_stability.zip
    221 kB
    xet
    update-biomolecules (#15) 7 months ago
  • noncovalent_interactions.zip
    3.01 MB
    xet
    Upload noncovalent_interactions.zip 9 months ago
  • nudged_elastic_band.zip
    90.8 kB
    xet
    Upload nudged_elastic_band.zip (#12) 8 months ago
  • reactivity.zip
    11.5 MB
    xet
    Upload reactivity.zip 9 months ago
  • reference_geometry_stability.zip
    87.9 kB
    xet
    feat: rename small molecule minimization -> reference geometry stability 7 months ago
  • ring_planarity.zip
    2.49 kB
    xet
    Upload bond length, ring planarity and small molecule minimization (#13) 8 months ago
  • sampling.zip
    405 kB
    xet
    update-biomolecules (#15) 7 months ago
  • scaling.zip
    2.2 MB
    xet
    Upload scaling.zip 9 months ago
  • solvent_radial_distribution.zip
    77.7 kB
    xet
    Upload solvent_radial_distribution.zip 10 months ago
  • stability.zip
    218 kB
    xet
    Upload stability.zip (#11) 8 months ago
  • tautomers.zip
    1.28 MB
    xet
    Upload tautomers.zip 9 months ago
  • water_radial_distribution.zip
    45.3 kB
    xet
    Upload water_radial_distribution.zip 10 months ago