Dataset Overview

Dataset Name

Materials Project (2019 dump)

Dataset Description

This dataset contains per‑atom formation energy data for 133,420 materials.

Data Source

Data processed from mp.2019.04.01.json.

Download Link

materials-project.tar.gz

MD5 Checksum

c132f3781f32cd17f3a92aa6501b9531

Data Content

The dataset is packaged in materials-project.tar.gz.

Index File (index.json)

Contains the following fields:

• index (int): Index of the structure in the data file.
• id (str): Materials Project ID.
• formula (str): Chemical formula.
• natoms (int): Number of atoms.
• energy_pa (float): Formation energy per atom.

Data File (data.hdf5)

Contains the following fields:

• structures: Group containing structural information.
  • structures/cell (float32): Lattice of the material.
  • structures/natoms (int32): Number of atoms.
  • structures/energy_pa (float32): Formation energy per atom.
  • structures/atoms_ptr (int64): Position of the first atom in the structure.
• atoms: Group containing atomic information.
  • atoms/positions (float32): Atom positions.
  • atoms/atomic_number (uint8): Atomic numbers of the atoms.