Useful datasets

Dataset name	Level of theory	Chemistry covered		Data points	Total number of samples	Number of molecules	Elements
QM9	B3LYP/6-31G(2df,p)	small molecules (< 9 heavy atoms)		Energy, additional QM properties	134,000	134,000	H,C,N,O,F
ANI-1	wB97x/6-31G(d)	small molecules		Energy, Force, additional QM properties	20,000,000	57,462	H,C,N,O
ANI-1x	wB97x/6-31G(d)	small molecules		Energy, Force, additional QM properties	5,000,000	20,854	H,C,N,O
ANI-1ccx	CCSD(T)/CBS	small molecules		Energy, Force, additional QM properties	489,971	?	H,C,N,O
ANI-2x	wB97x/6-31G(d) wB97x/def2TZVPP wB97xMD3BJ/def2TZVP wB97MV/def2TZVP PB973c/def2mTZVP	small molecules		Energy, Force, additional QM properties	8,935,411	4,254	H,C,N,O,S,F,Cl
SPICE	ωB97M-D3BJ/def2-TZVPPD	dipeptides, solvated amino acids, small molecules, DES370K dataset, ion pairs		Energy, Force, additional QM properties	2,008,628	113,999	H,Li,B,C,N,O,F,Na,Mg, Si,P,S,Cl,K,Ca,Br,I
QMugs	Geometry: GFN2-xTB Property: ωB97X-D/def2-SVP	biologically and pharmacologically relevant molecules extracted from the ChEMBL		Energy, Force, additional QM properties	2,000,000	665,000
Splinter dataset	SAPT0/aug-cc-pV(D + d)Z] SAPT0/jun-cc-pV(D + d)Z]	Dimers of commenly found protein-ligand interaction substrcutrues		Energy	1,700,000	9,000 unique dimers, 332 unique small molecules
Alchemy	B3LYP/6-31G(2df,p)	between 9-12 heavy atoms		Energy, additional QM properties		119,487	C,N,O,F,S,Cl
ChemSpider data set				Energy, Force	3,000,000	15,000	C,H,N,O
ISO-17	B3LYP/6-31G(2df,p)	isomers with C7O2H10		Energy, Force	5000	129	C,H,O
tmQM Dataset	TPSSh-D3BJ/def2-SVP	mononuclear complexes includes Werner, bioinorganic and organometallic complexes based on a large variety of organic ligands and 30 transition metals		Energy, additional QM properties		86,665
GEOM	GFN2-xTB			Energy, Force, additional QM properties	37,000,000	450,000
PhAlkEthOH	B3LYP-D3BJ/DZVP	collection of optimised geometries of alkyl, aryl, and hydroxyl		Energy, Force, additional QM properties
Aquamarine (AQM)	geometry:DFTB3+MBD property:PBE0(tight)+MBA	molecules with total number of atoms ranging from 2 to 92		Energy, Force, physiochemical properties in vacuum and implicit solvent	1653	59783	C,N,O,H,Cl,S.P,F
OE62	geometery:PBE(tight)+TS-vdW property: PBE0(tight)	up to 92 heavy atoms	based on organic crystals extracted from the CSD, only equilbirium data. For a subset of 32K molecules energy is also provided under the influce of an implicit solvent model	Energy, physiochemical properties	30876	30876	H,Li,B,C,N,O,F,Si,P,S, Cl,As,Se,Br,Te,I
BACE	geometry:r2scan-3c/mTZVPP property:r2scan-3c/mTZVPP	up to 61 heavy atoms			534	455000
Vector-QM24 (VQM24)	DMC(Diffusion Quantum Monte Carlo) @PBE0(ccECP/cc-pVQZ						C,N,O,F,Si,P,S,Cl,Br
COLL	geometry: GFN2-xTB property: revPBE/def2-TZVP/D3	airs of molecules reacting at high kinetic energies.			140K