DFT
Datasets
All datasets matching “DFT”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.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.