*This dataset supports online use.Click here to jump.

Materials DFT is a curated dataset designed for materials science research and development, providing a large number of high-quality material property records from the Materials Project database. The dataset covers a wide range of chemical compositions and physical properties, each corresponding to a unique material. All properties are obtained through density functional theory (DFT) calculations, which is a widely used computational method for predicting material behavior.

This dataset is suitable for tasks such as material property modeling, machine learning training, and material discovery, providing strong basic data support for data scientists and researchers.

Key attributes included in the dataset:

• Chemical formula (beautiful format)

• The number of different elements

• Does it contain transition metals?

• Physical properties: formation energy per atom, total energy per atom, band gap, semiconductor state, density, and volume