77 datasets found

Groups: Materials Science Formats: JSON

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  • MPTrj

    The dataset used for training scalable graph foundation models (GFM) for atomistic materials modeling.

  • OC2022

    The dataset used for training scalable graph foundation models (GFM) for atomistic materials modeling.

  • OC2020

    The dataset used for training scalable graph foundation models (GFM) for atomistic materials modeling.

  • QM7-X

    The dataset used for training scalable graph foundation models (GFM) for atomistic materials modeling.

  • ANI1x

    The dataset used for training scalable graph foundation models (GFM) for atomistic materials modeling.

  • Crystal Diffusion

    The dataset used in this paper for crystal structure generation and validation.

  • CHGNet dataset

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

  • Materials Project Trajectory Dataset

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

  • QM7 dataset

    The dataset used in this paper for regression task on atomization energies of molecules.

  • Polymer Dataset

    The polymer dataset is a collection of polymers with varying properties.

  • Dataset B

    The dataset used in the paper is a collection of digital breast tomosynthesis (DBT) stacks with masses inserted in the center of the stack.

  • Test dataset

    A dataset of 200 samples with 1283 resolution, generated using VGrain software with a regularity of 0.73 and uniform random orientation

  • VGrain dataset

    Grain structures were simulated using controlled Poisson Voronoi tessellation using the VGrain software package

  • Modified 1-hot material encoding

    The dataset is a collection of modified 1-hot vector representations of materials.

  • Materials Project database

    The dataset is a collection of materials with their properties and constituent components.

  • QM9

    A dataset of small molecules for benchmarking molecule generation methods. The dataset consists of fingerprints of the molecules, and the goal is to predict the original...

  • Stress-strain data for aluminum 6061-t651

    Stress-strain data for aluminum 6061-t651 from 9 lots at 6 temperatures under uniaxial and plane strain tension.