catalyst
Datasets
All datasets matching “catalyst”catalyst_mxenesThe dataset encompasses a comprehensive collection of density functional theory (DFT) calculations for Ti$_2$CT$_y$ MXene configurations and molecular systems. It includes 50,000 calculations for training, 10,000 for testing, and an additional 1,000 larger systems to evaluate how well models generalise. These quantities (atomic forces and formation energies) are used to train and validate machine learning interatomic potential (MLIP) models.
Repository Structure
Datasets are… See the full description on the dataset page: https://huggingface.co/datasets/CatalystAnonymous/catalyst_mxenes.Open_Catalyst_2025_OC25_Train
Cite this dataset Sahoo, S. J., Maroschin, M., Levine, D. S., Ulissi, Z., Zitnick, C. L., Varley, J. B., Gauthier, J. A., Govindarajan, N., and Shuaibi, M. Open Catalyst 2025 OC25 Train. ColabFit, 2025. https://doi.org/None
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_fanupene3rn7_0
Visit the ColabFit Exchange to search additional… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Open_Catalyst_2025_OC25_Train.Open_Catalyst_2025_OC25_Val
Cite this dataset Sahoo, S. J., Maroschin, M., Levine, D. S., Ulissi, Z., Zitnick, C. L., Varley, J. B., Gauthier, J. A., Govindarajan, N., and Shuaibi, M. Open Catalyst 2025 OC25 Val. ColabFit, 2025. https://doi.org/None
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_lob79won5rp2_0
Visit the ColabFit Exchange to search additional… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Open_Catalyst_2025_OC25_Val.JARVIS_Open_Catalyst_All
Cite this dataset Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. JARVIS Open Catalyst All. ColabFit, 2023. https://doi.org/10.60732/198ab33a
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_Open_Catalyst_All.JARVIS_Open_Catalyst_100K
Cite this dataset Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. JARVIS Open Catalyst 100K. ColabFit, 2023. https://doi.org/10.60732/ae1c7e2f
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_Open_Catalyst_100K.Catalyst.jl