Table 1. Material databases, datasets, repositories, and dataset repositories that contain QC data. The ‘Size’ column indicates the number of entries in each data resource. The ‘Source’ column specifies the origin of the structures.

Name	Size	Method	Source	Content
Material databases
AFLOW41–43	3.5M	DFT	ICSD, Pauling File, prototypes	Inorganic bulk materials
OQMD44–46	1.2M	DFT	ICSD & prototypes	Inorganic bulk materials
Materials Project8–11	1.0M	DFT	ICSD & others	153k bulk materials (main data), and 222k organic molecules, 4k battery materials, 25k battery electrolytes, 20k MOFs, 560k catalyst surfaces, and 41k synthesis recipes
JARVIS-DFT47–49	76k	DFT	MP, ICSD, AFLOW, OQMD, COD	3D, 2D, 1D and 0D materials at varying levels of DFT theory
Organic Materials DB50,51	41k	DFT	COD	Organic and organometallic materials
Material datasets
OC20 52	1.3M	DFT	MP	Surfaces with N,C,O-containing adsorbates
ARC-MOF53	280k	DFT	Multiple papers	MOFs
InterMatch30	199k	DFT	MP	Interfaces of materials
Schmidt et al.54	175k	DFT	MP & others	Chemically diverse bulks
Bare et al.55	67k	DFT	ABO3 prototype	ABO3 perovskite bulks
OC22 56	62k	DFT	MP	Surfaces of oxide materials, coverages, and adsorbates
QMOF57	20k	DFT	CSD	MOFs
ECD-cubic58	17k	DFT	MP	Cubic bulks
2DMatpedia28,29	6.4k	DFT	MP	2D materials
Emery & Wolverton59	5.3k	DFT	ABO3 prototype	ABO3 perovskite bulks
C2DB60–62	4.0k	DFT	Prototypes	2D materials
C1DB63	820	DFT	ICSD, COD & prototypes	1D materials
Choudhary et al.64	430	DFT	MP	2D materials
CURATED COFs65	308	DFT	Materials Cloud	COFs
Material repositories
NOMAD66–69	12M	DFT & others	Submissions, MP, OQMD, AFLOW, and others	9M bulk crystals, 75k surfaces; 5k 2D, 33k 1D materials, 2.8M organic and inorganic molecules
ioChem-BD36,37	356k	DFT	Submissions	38k materials and 318k molecules, chemically diverse
Catalysis-Hub70,71	132k	DFT	Submissions	Structures, reaction energies, and barriers for surface reactions, including various tools
Material dataset repositories
Materials Data Facility72–74	>650 sets	Mixed	Mixed	Datasets from publications
MPContribs75	45 sets	Mixed	Mixed	Community contributions to MP
Computational Materials Repository38,39	31 sets	Mixed	Mixed	Datasets from publications
Materials Cloud76,77	17 sets	Mixed	Mixed	Datasets from publications
MatBench78,79	13 sets	Mixed	Mixed	Datasets for benchmarking ML algorithms, hosted by MP