4 datasets found
  1. h

    OMol25_neutral_validation

    • huggingface.co
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    ColabFit (2025). OMol25_neutral_validation [Dataset]. https://huggingface.co/datasets/colabfit/OMol25_neutral_validation
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    Dataset authored and provided by
    ColabFit
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Description

    Cite this dataset

    Levine, D. S., Shuaibi, M., Spotte-Smith, E. W. C., Taylor, M. G., Hasyim, M. R., Michel, K., Batatia, I., Csányi, G., Dzamba, M., Eastman, P., Frey, N. C., Fu, X., Gharakhanyan, V., Krishnapriyan, A. S., Rackers, J. A., Raja, S., Rizvi, A., Rosen, A. S., Ulissi, Z., Vargas, S., Zitnick, C. L., Blau, S. M., and Wood, B. M. OMol25 neutral validation. ColabFit, 2025. https://doi.org/None

      View on the ColabFit Exchange… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/OMol25_neutral_validation.
    
  2. h

    OMol25_train_4M

    • huggingface.co
    Updated Jun 29, 2025
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    ColabFit (2025). OMol25_train_4M [Dataset]. https://huggingface.co/datasets/colabfit/OMol25_train_4M
    Explore at:
    Dataset updated
    Jun 29, 2025
    Dataset authored and provided by
    ColabFit
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Description

    Cite this dataset

    Levine, D. S., Shuaibi, M., Spotte-Smith, E. W. C., Taylor, M. G., Hasyim, M. R., Michel, K., Batatia, I., Csányi, G., Dzamba, M., Eastman, P., Frey, N. C., Fu, X., Gharakhanyan, V., Krishnapriyan, A. S., Rackers, J. A., Raja, S., Rizvi, A., Rosen, A. S., Ulissi, Z., Vargas, S., Zitnick, C. L., Blau, S. M., and Wood, B. M. OMol25 train 4M. ColabFit, 2025. https://doi.org/None

      View on the ColabFit Exchange… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/OMol25_train_4M.
    
  3. c

    OMol25 validation

    • materials.colabfit.org
    Updated Jul 12, 2025
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    Daniel S. Levine; Muhammed Shuaibi; Evan Walter Clark Spotte-Smith; Michael G. Taylor; Muhammad R. Hasyim; Kyle Michel; Ilyes Batatia; Gábor Csányi; Misko Dzamba; Peter Eastman; Nathan C. Frey; Xiang Fu; Vahe Gharakhanyan; Aditi S. Krishnapriyan; Joshua A. Rackers; Sanjeev Raja; Ammar Rizvi; Andrew S. Rosen; Zachary Ulissi; Santiago Vargas; C. Lawrence Zitnick; Samuel M. Blau; Brandon M. Wood (2025). OMol25 validation [Dataset]. https://materials.colabfit.org/dataset/DS_lcjsp7ctc1hy_0
    Explore at:
    Dataset updated
    Jul 12, 2025
    Dataset provided by
    ColabFit
    Authors
    Daniel S. Levine; Muhammed Shuaibi; Evan Walter Clark Spotte-Smith; Michael G. Taylor; Muhammad R. Hasyim; Kyle Michel; Ilyes Batatia; Gábor Csányi; Misko Dzamba; Peter Eastman; Nathan C. Frey; Xiang Fu; Vahe Gharakhanyan; Aditi S. Krishnapriyan; Joshua A. Rackers; Sanjeev Raja; Ammar Rizvi; Andrew S. Rosen; Zachary Ulissi; Santiago Vargas; C. Lawrence Zitnick; Samuel M. Blau; Brandon M. Wood
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Description

    The validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

  4. c

    OMol25 train neutral

    • materials.colabfit.org
    Updated Jul 9, 2025
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    Daniel S. Levine; Muhammed Shuaibi; Evan Walter Clark Spotte-Smith; Michael G. Taylor; Muhammad R. Hasyim; Kyle Michel; Ilyes Batatia; Gábor Csányi; Misko Dzamba; Peter Eastman; Nathan C. Frey; Xiang Fu; Vahe Gharakhanyan; Aditi S. Krishnapriyan; Joshua A. Rackers; Sanjeev Raja; Ammar Rizvi; Andrew S. Rosen; Zachary Ulissi; Santiago Vargas; C. Lawrence Zitnick; Samuel M. Blau; Brandon M. Wood (2025). OMol25 train neutral [Dataset]. https://materials.colabfit.org/dataset/DS_izdsom1hklzv_0
    Explore at:
    Dataset updated
    Jul 9, 2025
    Dataset provided by
    ColabFit
    Authors
    Daniel S. Levine; Muhammed Shuaibi; Evan Walter Clark Spotte-Smith; Michael G. Taylor; Muhammad R. Hasyim; Kyle Michel; Ilyes Batatia; Gábor Csányi; Misko Dzamba; Peter Eastman; Nathan C. Frey; Xiang Fu; Vahe Gharakhanyan; Aditi S. Krishnapriyan; Joshua A. Rackers; Sanjeev Raja; Ammar Rizvi; Andrew S. Rosen; Zachary Ulissi; Santiago Vargas; C. Lawrence Zitnick; Samuel M. Blau; Brandon M. Wood
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Description

    The Train neutral set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

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Click to copy link
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ColabFit (2025). OMol25_neutral_validation [Dataset]. https://huggingface.co/datasets/colabfit/OMol25_neutral_validation

OMol25_neutral_validation

OMol25 neutral validation

colabfit/OMol25_neutral_validation

Explore at:
Dataset authored and provided by
ColabFit
License

Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
License information was derived automatically

Description

Cite this dataset

Levine, D. S., Shuaibi, M., Spotte-Smith, E. W. C., Taylor, M. G., Hasyim, M. R., Michel, K., Batatia, I., Csányi, G., Dzamba, M., Eastman, P., Frey, N. C., Fu, X., Gharakhanyan, V., Krishnapriyan, A. S., Rackers, J. A., Raja, S., Rizvi, A., Rosen, A. S., Ulissi, Z., Vargas, S., Zitnick, C. L., Blau, S. M., and Wood, B. M. OMol25 neutral validation. ColabFit, 2025. https://doi.org/None

  View on the ColabFit Exchange… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/OMol25_neutral_validation.
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