README.md

metadata

license: mit
tags:
  - chemistry
pretty_name: Materials Project
size_categories:
  - 100K<n<1M

Dataset

Materials project (2019 dump)

This dataset contains 133420 materials with formation energy per atom.

Processed from mp.2019.04.01.json

Download

Download link: materials-project.tar.gz

MD5 checksum c132f3781f32cd17f3a92aa6501b9531

Content

Bundled in materials-project.tar.gz.

Index (index.json)

list of dict:

• index (int) => index of the structure in data file.
• id (str) => id of Materials Project.
• formula (str) => formula.
• natoms (int) => number of atoms.
• energy_pa (float) => formation energy per atom.

Data (data.hdf5)

fields:

• structures => a group containing structure 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 of the structures in the atoms group.
• atoms => a group containing information about atoms.
• atoms/positions (float32) => the positions of the atoms.
• atoms/atomic_number (uint8) => the atomic number of the atoms.