Datasets:

xpanceo-team
/

materials-project

dataset_info:
  features:
    - name: material_id
      dtype: string
    - name: formula
      dtype: string
    - name: space_group_number
      dtype: int64
    - name: crystal_system
      dtype: string
    - name: structure
      dtype: string
    - name: deprecated
      dtype: bool
    - name: uncorrected_energy_per_atom
      dtype: float64
    - name: energy_per_atom
      dtype: float64
    - name: formation_energy_per_atom
      dtype: float64
    - name: energy_above_hull
      dtype: float64
    - name: is_stable
      dtype: bool
    - name: equilibrium_reaction_energy_per_atom
      dtype: float64
    - name: band_gap
      dtype: float64
    - name: cbm
      dtype: float64
    - name: vbm
      dtype: float64
    - name: efermi
      dtype: float64
    - name: is_gap_direct
      dtype: bool
    - name: is_metal
      dtype: bool
    - name: is_magnetic
      dtype: bool
    - name: ordering
      dtype: string
    - name: total_magnetization
      dtype: float64
    - name: total_magnetization_normalized_vol
      dtype: float64
    - name: total_magnetization_normalized_formula_units
      dtype: float64
    - name: num_magnetic_sites
      dtype: int64
    - name: num_unique_magnetic_sites
      dtype: int64
    - name: possible_species
      list: string
    - name: theoretical
      dtype: bool
    - name: e_total
      dtype: float64
    - name: e_ionic
      dtype: float64
    - name: e_electronic
      dtype: float64
    - name: 'n'
      dtype: float64
    - name: universal_anisotropy
      dtype: float64
    - name: homogeneous_poisson
      dtype: float64
    - name: e_ij_max
      dtype: float64
    - name: xas_is_available
      dtype: bool
    - name: bandstructure_is_available
      dtype: bool
    - name: dos_is_available
      dtype: bool
    - name: decomposes_to_is_available
      dtype: bool
    - name: types_of_magnetic_species_is_available
      dtype: bool
  splits:
    - name: train
      num_bytes: 1480702502
      num_examples: 210579
  download_size: 473873714
  dataset_size: 1480702502
configs:
  - config_name: default
    data_files:
      - split: train
        path: data/train-*
license: cc-by-4.0
pretty_name: Materials Project
size_categories:
  - 100K<n<1M
tags:
  - materials-science
  - crystal-structures
  - pymatgen

Dataset Card for xpanceo-team/materials-project

Dataset Summary

This dataset is a snapshot of the Materials Project (MP) materials database, exported from the MP Summary endpoint using mp-api.

Snapshot date: 2026-01-18.

The structure column stores pymatgen Structure JSON serialized as a string.

Important: For several rich/large MP sub-documents (e.g. XAS, DOS, band structure), this dataset stores only availability flags (*_is_available) rather than the full objects.

Source

Upstream data source: the Materials Project database and API documentation.

Materials Project is an open resource for computed materials properties and structures, built using high-throughput DFT workflows and a curated data model.

Preprocessing

Structures and properties were downloaded using mp-api (version 0.45.15) with MPRester.materials.summary.search().

The export used a fixed field list:

“regular” scalar fields (energetics, electronic structure, magnetism, elasticity-related, dielectric-related),
material_id, structure, and symmetry (used to derive space_group_number and crystal_system),
availability checks for selected Emmet (internal document model) sub-documents: xas, bandstructure, dos, decomposes_to, types_of_magnetic_species.

Dataset Structure

Data Instances

Each row corresponds to one Materials Project entry identified by material_id (e.g., mp-149), with an associated crystal structure and computed properties.

Data Fields

material_id (string): Materials Project material identifier (e.g., mp-149).
formula (string): Reduced chemical formula string.
structure (string): pymatgen Structure JSON (serialized) for the entry’s structure.
space_group_number (int): International space group number from mp_doc.symmetry.number.
crystal_system (string): Crystal system label from mp_doc.symmetry.crystal_system.
deprecated (bool): Whether the entry is marked deprecated upstream.

Energetics / thermodynamics:

uncorrected_energy_per_atom (float)
energy_per_atom (float)
formation_energy_per_atom (float)
energy_above_hull (float)
is_stable (bool)
equilibrium_reaction_energy_per_atom (float)

Electronic structure:

band_gap (float)
cbm (float)
vbm (float)
efermi (float)
is_gap_direct (bool)
is_metal (bool)

Magnetism (when available):

is_magnetic (bool)
ordering (string)
total_magnetization (float)
total_magnetization_normalized_vol (float)
total_magnetization_normalized_formula_units (float)
num_magnetic_sites (int)
num_unique_magnetic_sites (int)

Additional properties (when available):

universal_anisotropy (float)
homogeneous_poisson (float)
e_total (float)
e_ionic (float)
e_electronic (float)
n (float)
e_ij_max (float)

Composition helpers:

possible_species (list[string])
theoretical (bool)

Availability flags (full objects are not included in this dataset):

xas_is_available (bool)
bandstructure_is_available (bool)
dos_is_available (bool)
decomposes_to_is_available (bool)
types_of_magnetic_species_is_available (bool)

Note: Numeric fields are preserved as-is from the MP Summary documents. Refer to official Materials Project documentation for definitions and conventions.

Data Splits

Single split:

train: 210,579 examples

Usage

Load the dataset:

from datasets import load_dataset

ds = load_dataset("xpanceo-team/materials-project", split="train")
print(ds)
print(ds.column_names)

Convert to pandas (may be heavy depending on memory):

df = ds.to_pandas()

Parse structure with pymatgen:

from pymatgen.core import Structure

row = ds[0]
structure = Structure.from_str(row["structure"], fmt="json")

print(structure.composition, len(structure))

Citation

If you use this dataset, please cite the upstream Materials Project publication and acknowledge this Hugging Face repackaging.

@article{Jain2013MaterialsProject,
  title   = {Commentary: The Materials Project: A materials genome approach to accelerating materials innovation},
  author  = {Jain, Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and Persson, Kristin A.},
  journal = {APL Materials},
  year    = {2013},
  volume  = {1},
  number  = {1},
  pages   = {011002},
  doi     = {10.1063/1.4812323}
}

License

This dataset is distributed under Creative Commons Attribution 4.0 (CC BY 4.0), consistent with Materials Project’s CC BY 4.0 terms..

If you use or redistribute this dataset (including derivatives), please cite Materials Project (see Citation) and indicate if you made changes, as required by CC BY 4.0.