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OMol25_neutral_validation
- huggingface.co
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EmailClick to copy linkLink copiedCiteColabFit, OMol25_neutral_validation [Dataset]. https://huggingface.co/datasets/colabfit/OMol25_neutral_validationDataset authored and provided byColabFitLicenseAttribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
License information was derived automaticallyDescriptionCite 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. - h
OMol25_train_4M
- huggingface.co
Updated Jun 29, 2025ShareFacebookTwitterEmailClick to copy linkLink copiedCiteColabFit (2025). OMol25_train_4M [Dataset]. https://huggingface.co/datasets/colabfit/OMol25_train_4MDataset updatedJun 29, 2025Dataset authored and provided byColabFitLicenseAttribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
License information was derived automaticallyDescriptionCite 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. - c
OMol25 validation
- materials.colabfit.org
Updated Jul 12, 2025ShareFacebookTwitterEmailClick to copy linkLink copiedCiteDaniel 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_0Dataset updatedJul 12, 2025Dataset provided byColabFitAuthorsDaniel 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. WoodLicenseAttribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
License information was derived automaticallyDescriptionThe 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.
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OMol25 train neutral
- materials.colabfit.org
Updated Jul 9, 2025ShareFacebookTwitterEmailClick to copy linkLink copiedCiteDaniel 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_0Dataset updatedJul 9, 2025Dataset provided byColabFitAuthorsDaniel 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. WoodLicenseAttribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
License information was derived automaticallyDescriptionThe 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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FacebookTwitterEmailAttribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
License information was derived automatically
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.