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Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.

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01DrAdrianDC /DFT-and-ML-rocksalt-oxides Dataset Card for Rocksalt Complex Oxides Hydrogen Adsorption (DFT & ML) Dataset Summary This dataset contains 336 density functional theory (DFT) calculated observations of hydrogen adsorption energies on rocksalt-structure complex oxides, accompanying electronic structure properties, and local chemical coordination descriptors. The dataset was developed to train and evaluate supervised machine learning regression models capable of predicting surface reactivity… See the full description on the dataset page: https://huggingface.co/datasets/DrAdrianDC/DFT-and-ML-rocksalt-oxides.tabulartabular-regressionn<1K0 likes105 downloads22d agoHugging Face02jhumbl /dft-vehicle-licensing DfT vehicle licensing statistics Quarterly counts of licensed vehicles in the United Kingdom, produced by the Department for Transport from DVLA registration data: how many vehicles are licensed, of what body type, running on what fuel, under private or company keepership, registered in which local authority. All tables here share the same publisher, Open Government Licence, quarterly cadence and DVLA-stock caveats — that is what makes them one family. Curated by uk-open-data: a… See the full description on the dataset page: https://huggingface.co/datasets/jhumbl/dft-vehicle-licensing.tabular1M<n<10M0 likes84 downloads2mo agoHugging Face03colabfit /JARVIS_DFT_3D_8_18_2021 Cite this dataset Choudhary, K., Garrity, K. F., Reid, A. C. E., DeCost, B., Biacchi, A. J., Walker, A. R. H., Trautt, Z., Hattrick-Simpers, J., Kusne, A. G., Centrone, A., Davydov, A., Jiang, J., Pachter, R., Cheon, G., Reed, E., Agrawal, A., Qian, X., Sharma, V., Zhuang, H., Kalinin, S. V., Sumpter, B. G., Pilania, G., Acar, P., Mandal, S., Haule, K., Vanderbilt, D., Rabe, K., and Tavazza, F. JARVIS DFT 3D 8 18 2021. ColabFit, 2023. https://doi.org/10.60732/a9dd64f6… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_DFT_3D_8_18_2021.tabular10K<n<100K0 likes68 downloads10mo agoHugging Face04dtsdts /multifidelity-dft-deltas Multi-fidelity DFT delta corrections for crystal structures Dataset Description This dataset contains ~60,000 crystal structure relaxations from the NOMAD repository, computed with the all-electron DFT code FHI-aims at multiple levels of numerical precision (basis set size × k-point density). For each pair of a low-fidelity and a high-fidelity calculation on the same structure, we provide the delta corrections — the difference in key physical observables between… See the full description on the dataset page: https://huggingface.co/datasets/dtsdts/multifidelity-dft-deltas.tabularother10K<n<100K0 likes66 downloads17d agoHugging Face05colabfit /JARVIS_DFT_3D_12_12_2022 Cite this dataset Choudhary, K., Garrity, K. F., Reid, A. C. E., DeCost, B., Biacchi, A. J., Walker, A. R. H., Trautt, Z., Hattrick-Simpers, J., Kusne, A. G., Centrone, A., Davydov, A., Jiang, J., Pachter, R., Cheon, G., Reed, E., Agrawal, A., Qian, X., Sharma, V., Zhuang, H., Kalinin, S. V., Sumpter, B. G., Pilania, G., Acar, P., Mandal, S., Haule, K., Vanderbilt, D., Rabe, K., and Tavazza, F. JARVIS DFT 3D 12 12 2022. ColabFit, 2023. https://doi.org/10.60732/e9e65ccd… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_DFT_3D_12_12_2022.tabular10K<n<100K0 likes62 downloads10mo agoHugging Face06LeMaterial /LeMat-Bulk-DFT-Hull LeMat-Bulk MLIP Hull Reference Datasets This dataset contains materials close to the convex hull computed using various ML interatomic potentials (MLIPs). Dataset Splits all: Contains ALL materials with hull energies for all MLIPs (no threshold filtering) dft, orb, uma, mace_mp, mace_omat: Materials within 0.001 eV/atom of respective hulls Energy Types dft: DFT reference energies orb: ORB model energies uma: UMA model energies mace_mp: MACE-MP model energies… See the full description on the dataset page: https://huggingface.co/datasets/LeMaterial/LeMat-Bulk-DFT-Hull.tabular100K<n<1M0 likes62 downloads1y agoHugging Face07colabfit /xxMD-DFT_test Cite this dataset Pengmei, Z., Shu, Y., and Liu, J. xxMD-DFT test. ColabFit, 2023. https://doi.org/10.60732/690e82cc 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_q007ninsdjvf_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/xxMD-DFT_test.tabular10K<n<100K0 likes46 downloads10mo agoHugging Face08LeMaterial /LeMat-Bulk-DFT-Hull-Alltabular1M<n<10M0 likes41 downloads1y agoHugging Face09colabfit /xxMD-DFT_validation Cite this dataset Pengmei, Z., Shu, Y., and Liu, J. xxMD-DFT validation. ColabFit, 2023. https://doi.org/10.60732/bd646241 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_d1nmrzy4csx1_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/xxMD-DFT_validation.tabular10K<n<100K0 likes40 downloads10mo agoHugging Face10colabfit /JARVIS_DFT_2D_3_12_2021 Cite this dataset Choudhary, K., Garrity, K. F., Reid, A. C. E., DeCost, B., Biacchi, A. J., Walker, A. R. H., Trautt, Z., Hattrick-Simpers, J., Kusne, A. G., Centrone, A., Davydov, A., Jiang, J., Pachter, R., Cheon, G., Reed, E., Agrawal, A., Qian, X., Sharma, V., Zhuang, H., Kalinin, S. V., Sumpter, B. G., Pilania, G., Acar, P., Mandal, S., Haule, K., Vanderbilt, D., Rabe, K., and Tavazza, F. JARVIS DFT 2D 3 12 2021. ColabFit, 2023. https://doi.org/10.60732/8a437fac… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_DFT_2D_3_12_2021.tabularn<1K0 likes36 downloads10mo agoHugging Face11colabfit /DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_train Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD succinic acid train. ColabFit, 2023. https://doi.org/10.60732/45375ebf 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_pqmtyp5bxd46_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_train.tabular1K<n<10K0 likes30 downloads11mo agoHugging Face12colabfit /xxMD-DFT_train Cite this dataset Pengmei, Z., Shu, Y., and Liu, J. xxMD-DFT train. ColabFit, 2023. https://doi.org/10.60732/8e7f6d7c 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_fblez5twbr07_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/xxMD-DFT_train.tabular10K<n<100K0 likes30 downloads10mo agoHugging Face13colabfit /DFT_polymorphs_PNAS_2022_PBE_TS_benzene_test Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS benzene test. ColabFit, 2023. https://doi.org/10.60732/de02dca3 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_23820czfaq24_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE_TS_benzene_test.tabular1K<n<10K0 likes29 downloads11mo agoHugging Face14colabfit /Vector-QM24_DFT_all Cite this dataset Khan, D., Benali, A., Kim, S. Y. H., Rudorff, G. F., and Lilienfeld, O. A. Vector-QM24 DFT all. 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_typ49f9r0b6v_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Vector-QM24_DFT_all.tabular100K<n<1M0 likes29 downloads11mo agoHugging Face15colabfit /pure_magnesium_DFT_PRM2020 Cite this dataset Yin, B., Stricker, M., and Curtin, W. A. pure magnesium DFT PRM2020. ColabFit, 2024. https://doi.org/10.60732/28f038f2 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_48yn17885mdi_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/pure_magnesium_DFT_PRM2020.tabularn<1K0 likes28 downloads10mo agoHugging Face16colabfit /sGDML_Benzene_DFT_NC2018 Cite this dataset Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Benzene DFT NC2018. ColabFit, 2023. https://doi.org/10.60732/18404d62 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_q9y1aat05u42_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/sGDML_Benzene_DFT_NC2018.tabular10K<n<100K0 likes28 downloads10mo agoHugging Face17open-llm-leaderboard /siqi00__Mistral-7B-DFT2-detailsgated Dataset Card for Evaluation run of siqi00/Mistral-7B-DFT2 Dataset automatically created during the evaluation run of model siqi00/Mistral-7B-DFT2 The dataset is composed of 38 configuration(s), each one corresponding to one of the evaluated task. The dataset has been created from 1 run(s). Each run can be found as a specific split in each configuration, the split being named using the timestamp of the run.The "train" split is always pointing to the latest results. An additional… See the full description on the dataset page: https://huggingface.co/datasets/open-llm-leaderboard/siqi00__Mistral-7B-DFT2-details.tabular10K<n<100K0 likes26 downloads2y agoHugging Face18colabfit /DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS benzene validation. ColabFit, 2023. https://doi.org/10.60732/01b77268 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_8ou78o18mvfz_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation.tabular1K<n<10K0 likes26 downloads11mo agoHugging Face19colabfit /Vector-QM24_DFT_saddles Cite this dataset Khan, D., Benali, A., Kim, S. Y. H., Rudorff, G. F., and Lilienfeld, O. A. Vector-QM24 DFT saddles. 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_fqtku6xqc1an_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Vector-QM24_DFT_saddles.tabular10K<n<100K0 likes25 downloads11mo agoHugging Face20colabfit /DFT_polymorphs_PNAS_2022_PBE_TS_glycine_train Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS glycine train. ColabFit, 2023. https://doi.org/10.60732/76aa925f 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_op9kvcm7ui6l_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE_TS_glycine_train.tabular10K<n<100K0 likes24 downloads11mo agoHugging Face21colabfit /DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_validation Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS succinic acid validation. ColabFit, 2023. https://doi.org/10.60732/fa9d54f4 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_nny0vpj1dy9s_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_validation.tabularn<1K0 likes24 downloads11mo agoHugging Face22colabfit /DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_test Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD glycine test. ColabFit, 2023. https://doi.org/10.60732/a85ea3a9 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_h3jymhr74qv4_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_test.tabularn<1K0 likes23 downloads10mo agoHugging Face23ANBU963 /oxide-dft-adsorption-energies-her-oer Oxide DFT Adsorption Energies for HER/OER Electrocatalysis REAL PUBLISHED DFT VALUES — Not estimates or synthetic data. Dataset Overview This dataset contains 80 records of DFT-computed adsorption free energies (ΔG) for intermediates (*H, *OH, *O, *OOH) on oxide surfaces for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) electrocatalysis. All values are extracted from published peer-reviewed papers — no algorithmic estimates or machine learning… See the full description on the dataset page: https://huggingface.co/datasets/ANBU963/oxide-dft-adsorption-energies-her-oer.tabularn<1K0 likes22 downloads5mo agoHugging Face24colabfit /Vector-QM24_DFT_uniques Cite this dataset Khan, D., Benali, A., Kim, S. Y. H., Rudorff, G. F., and Lilienfeld, O. A. Vector-QM24 DFT uniques. 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_omu9mmep33g6_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Vector-QM24_DFT_uniques.tabular100K<n<1M0 likes21 downloads11mo agoHugging Face25colabfit /DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD glycine train. ColabFit, 2023. https://doi.org/10.60732/358cb5ee 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_b1n228x610dj_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train.tabular1K<n<10K0 likes20 downloads11mo agoHugging Face26colabfit /DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_validation Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD succinic acid validation. ColabFit, 2023. https://doi.org/10.60732/55319022 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_w18131j6r4oo_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_validation.tabularn<1K0 likes19 downloads10mo agoHugging Face27colabfit /DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_test Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS succinic acid test. ColabFit, 2023. https://doi.org/10.60732/0b56af0a 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_qmsg3kejmsy2_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_test.tabularn<1K0 likes19 downloads11mo agoHugging Face28sdmattpotter /dftest61523 Dataset Card for "dftest61523" More Information needed tabularn<1K0 likes18 downloads3y agoHugging Face29colabfit /DFT_polymorphs_PNAS_2022_PBE_TS_glycine_test Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS glycine test. ColabFit, 2023. https://doi.org/10.60732/d68e42bc 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_qx4h8j4luk70_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE_TS_glycine_test.tabularn<1K0 likes17 downloads11mo agoHugging Face30colabfit /DFT_polymorphs_PNAS_2022_PBE_TS_glycine_validation Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS glycine validation. ColabFit, 2023. https://doi.org/10.60732/2d6ebecc 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_052bb0zufjaz_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE_TS_glycine_validation.tabularn<1K0 likes17 downloads11mo agoHugging Face

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