6 datasets found

The Materials Project (MP) dataset is a collection of materials data, with a focus on bandgaps.

The Materials Project dataset contains theoretical crystal structure information using Density-Functional Theory based convex hull construction in composition, energy space that...

Crystal structure generation and property optimization

The dataset used to train the crystal graph convolutional neural networks (CGCNN) model to visualize the compositional and structural similarities between materials in an...

The dataset used for training and testing the CHGNet model, containing energies, forces, stresses, and magnetic moments of inorganic materials.

The Materials Project Trajectory Dataset is a comprehensive collection of DFT calculations on inorganic materials, including energies, forces, stresses, and magnetic moments.