Materials Datasets

Databases and benchmark datasets for materials science ML.

Major Databases

Dataset	Description	Size	Link
Materials Project	DFT calculations, properties	150K+ materials	materialsproject.org
AFLOW	Crystal structures, properties	3.5M+ entries	aflowlib.org
JARVIS-DFT	DFT data with ML models	75K+ materials	jarvis.nist.gov
OQMD	Open Quantum Materials Database	1M+ entries	oqmd.org

Specialized Datasets

Dataset	Focus	Link
NOMAD	Computational materials data	nomad-lab.eu
2D Materials	2D materials properties	c2db.fysik.dtu.dk

Accessing Data

Materials Project API


from mp_api.client import MPRester
 
with MPRester("YOUR_API_KEY") as mpr:
    # Get structure by ID
    structure = mpr.get_structure_by_material_id("mp-149")
 
    # Search for materials
    docs = mpr.summary.search(
        elements=["Li", "Fe", "O"],
        num_elements=(3, 3)
    )

pymatgen + matminer


from matminer.datasets import load_dataset
 
# Load benchmark dataset
df = load_dataset("matbench_expt_gap")