materials-project / README.md
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first version of the dump
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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.