datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
dfthausa_response_gemma_dftpolyanion-sodium-cathode-dft
Polyanion Sodium-Ion Cathode Materials (DFT)
298,144 VASP structures for four polyanion Na-ion cathode families — olivine, maricite, silicate, and alluaudite — with transition metals Fe, Mn, Co, Ni.
Published in Scientific Data (2025) · Zenodo archive
Total structures
298,144
With Bader charges
113,532
Format
Extended XYZ (ASE-compatible)
Method
VASP 6.4, PBE+U
MD temperature
1000 K
Repository size
~2.6 GB (28 files)
Quick start
1.… See the full description on the dataset page: https://huggingface.co/datasets/Mahpe/polyanion-sodium-cathode-dft.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.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.dft_traj
Database (v2)
DFT trajectories cleaned with obvious outlier energy and a force cutoff of 50 eV/Å, grouped by exchange-correlation functional.
Each folder contains the individual source datasets plus a merged trajectory of the whole folder
(PBE.traj, RPBE.traj, r2SCAN.traj). All files are ASE .traj format.
PBE
File Name
File Size
Image Size
Functional
Details
Year
Source
MPtrj.traj
3.49 GB
1,579,680
PBE
MPtrj dataset
2022
Materials Project
sAlex.traj… See the full description on the dataset page: https://huggingface.co/datasets/changzhiai/dft_traj.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.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.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.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.dft-databases
Database
DFT trajectories grouped by exchange-correlation functional. All files are ASE .traj
format. Each file is a single source database and you can directly use it to train your own
model.
Potentials trained on these databases with the IANN
trainer are released at changzhiai/iann-foundation-models;
see the documentation.
PBE
File Name
File Size
Image Size
Functional
Details
Year
Source
MPtrj.traj
3.50 GB
1,579,091
PBE
MPtrj dataset
2022
Materials… See the full description on the dataset page: https://huggingface.co/datasets/changzhiai/dft-databases.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.LeMat-Bulk-DFT-Hull-AllxxMD-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.DCAgent2_terminal_bench_2_penfever_nl2bash-verified-GLM-4_6-traces-32ep-32k-dftdae30d6aJARVIS_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.ramangpt_dftDFT_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.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.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.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.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.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.DFToolBench-A-500
DFToolBench-A-500
A 500-query benchmark for evaluating audio tool-use agents on deepfake-related forensic tasks.
Each query is a multi-turn ReAct-style dialog in which an assistant invokes audio analysis tools
(e.g. speaker_verification, nisqa, silero_vad, deepfake_audio, language_id, muq,
calculator) over a single audio file and produces a final verdict.
Files
dataset.json — pretty-printed list of 500 records.
dataset.jsonl — one record per line (preferred for… See the full description on the dataset page: https://huggingface.co/datasets/hardiksharma6555/DFToolBench-A-500.ramangpt_dftsiqi00__Mistral-7B-DFT2-details
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.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.dftoolbench-a500
DFToolBench-A-500
A 500-query benchmark for evaluating audio tool-use agents on deepfake-related forensic tasks.
Each query is a multi-turn ReAct-style dialog in which an assistant invokes audio analysis tools
(e.g. speaker_verification, nisqa, silero_vad, deepfake_audio, language_id, muq,
calculator) over a single audio file and produces a final verdict.
Files
dataset.json — pretty-printed list of 500 records.
dataset.jsonl — one record per line (preferred for… See the full description on the dataset page: https://huggingface.co/datasets/dftoolbench/dftoolbench-a500.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.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.