Materials Datasets

Databases and benchmark datasets for materials science ML.

Major Databases

Dataset	Description	Size	Link
Materials Project	DFT calculations, properties	500K+ materials	materialsproject.org
AFLOW	Crystal structures, properties	3.5M+ entries	aflowlib.org
JARVIS-DFT	DFT data with ML models	40K+ materials	jarvis.nist.gov
OQMD	Open Quantum Materials Database	1M+ entries	oqmd.org
NOMAD	Computational materials data	19M+ calculations	nomad-lab.eu
Crystallography Open Database	Open-access crystal structures	525K+	crystallography.net

Large-Scale Computational Datasets

Dataset	Description	Size	Link
OMat24	DFT for inorganic crystals (Meta)	110M entries	huggingface
Open Catalyst 2020	Surface relaxations for catalysis	1.2M relaxations	opencatalystproject.org
LeMat-Bulk	Inorganic material structures	6.7M structures	huggingface
LeMat-Traj	Inorganic material trajectories	113M trajectories	huggingface
MatPES	Structures from 300K MD simulations	~400K structures	matpes.ai
MP-ALOE	r2SCAN DFT for universal MLIPs	~1M calculations	figshare

Molecular & QM Datasets

Dataset	Description	Size	Link
OMol25	Molecular chemistry DFT (Meta)	100M+ calculations	huggingface
OMC25	Molecular crystal structures	27M+ structures	huggingface
QM9	Organic molecules with quantum properties	134K molecules	quantum-machine.org
ANI-1x/1ccx	DFT + CCSD calculations	5M + 0.5M	MolSSI
PubChemQCR	Relaxation trajectories	3.5M trajectories	huggingface
MSR-ACC/TAE25	CCSD(T)/CBS atomization energies	77K energies	zenodo

Specialized Datasets

Dataset	Focus	Link
2D Materials (C2DB)	2D materials properties	c2db.fysik.dtu.dk
Carbon Data	Carbon trajectories (22.9M atoms)	github
CoRE MOF 2024	Metal-organic frameworks	ccdc
Polymer Genome	Polymers with properties	khazana.gatech.edu
Hydrogen Storage Materials DB	Hydrogen capacity data	hymarc
Porous Materials AI Gym	ML for porous materials	github

Experimental Structures

Dataset	Description	Size	Link
ICSD	Inorganic experimental structures	~290K structures	fiz-karlsruhe.de
CSD	Organic crystal structures (Cambridge)	~1.3M structures	ccdc.cam.ac.uk

Benchmark Datasets

Dataset	Description	Link
MatBench	Standardized ML benchmarks	matbench.materialsproject.org
MatBench-Discovery	ML-guided discovery benchmark	github
BOOM	Out-of-distribution molecules (10+ tasks)	github

Awesome Lists

Resource	Description
awesome-matchem-datasets	Materials & chemistry datasets (Blaiszik)
awesome-materials-informatics	Materials informatics software and data

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")

JARVIS


from jarvis.db.figshare import data
 
# Get DFT dataset
dft_3d = data("dft_3d")