| 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 |
ĎB97M-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: ĎB97X-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(Dâ+âd)Z] SAPT0/jun-cc-pV(Dâ+âd)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 |
|
|
|
|
|
|
|
|
|
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