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 theatomsgroup.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.