datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
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.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.df_transportation_keyworddf_text_generation_20kdf-tweets-HiQualProp3569-dehydrateddf-tweets-HiQualProp3569-dehydrated