license:mit size_categories:100K<n<1M region:us chemistry
---
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](https://figshare.com/articles/dataset/Graphs_of_Materials_Project_20190401/8097992)

# Download

Download link: [materials-project.tar.gz](https://huggingface.co/datasets/materials-toolkits/materials-project/raw/main/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.
