This GitHub dashboard provides links and brief descriptions for various quantum chemistry data sets and databases mentioned in our review paper https://doi.org/10.26434/chemrxiv-2024-w3ld0. Here in this dashboard, we follow alphabetical order.
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Description: A collection of non-equilibrium DFT total energy calculations for organic molecules, encompassing approximately 20 million conformations of 57,462 small organic molecules, used to train the ANI-1 potential, calculated using MMFF94 force field and
$\omega$ B97x/6-31G(d) with the Gaussian 09. - Data Accessibility:
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Description: The ANI-1x data set comprises DFT calculations (
$\omega$ B97x/6-31G* and$\omega$ B97x/def2-TZVPP) for approximately 5 million organic molecule conformations. The ANI-1ccx data set is a subset of ANI-1x, recomputed at the CCSD(T)/CBS level of theory. Multiple softwares are utlilized in data generation such as RDKit, ASE, Gaussian 09, ORCA, and the HORTON software library. - Data Accessibility:
- Description: Ground-state properties and electronic spectra for over 12,880 molecules calculated using DFT and TDDFT with various functionals and basis sets, using the Gaussian software.
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- Description: Molecular dynamics trajectories for 113 randomly selected isomers of C7O2H10 (which represents the largest set of isomers within the QM9 data set), calculated using DFT (PBE functional) with FHI-aims software.
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- Description: A multifidelity compilation of quantum chemical properties derived from a subset of the WS22 database, featuring 135,000 geometries sampled from nine distinct molecules. It includes five different levels of fidelity, each corresponding to a specific basis set size (STO-3G, 3-21G, 6-31G, def2-SVP, def2-TZVP). The dataset was generated using TD-DFT with the CAM-B3LYP functional, calculated via the ORCA software.
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- Description: Provides highly accurate frontier orbital energies and ionization potential/electron affinity values for 134,000 molecules from QM9 using the GW method implemented in CP2K.
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- Description: Extends the C7O2H10-17 dataset with 129 isomers and additional data, calculated using DFT (PBE functional, GGA and Tkatchenko Scheffler (TS) van der Waals correction method) with FHI-aims software.
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- Description: Ab-initio molecular dynamics trajectories collection along with total energy and forces for ten small organic molecules, calculated using PIMD, PBE + vdW-TS, PBE/def2-SVP, CCSD, CCSD(T) and DFT FHI-aims with a list of softwares including i-PI code, ORCA and FHI-aims.
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- Description: MD trajectories for seven systems spanning four major classes of biomolecules and supramolecular structures, calculated using PBE+MBD level of theory with "light" and "tight" basis sets within the FHI-aims framework.
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- Description: Expands upon QM9 by including data from 76 different DFT functionals alongside three basis sets and a semi-empirical method (GFN2-XTB), for small organic molecules, using the ADF software package.
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- Description: A comprehensive collection of approximately 16 million conformers for around 2 million drug-like molecules, calculated using $\omega$B97X-D/def2-SVP level theory with Psi4 software.
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Description: Data set used to develop a machine learning potential for electronic structure calculations, includes over 2.3 million molecules, calculated using various levels of theory including GFN1-xTB, AIMD and
$\omega$ B97X-D3/def2-TZVP with a list of softwares including ENTOS BREEZE, DIMORPHITE-DL and ENTOS QCORE. - Data Accessibility:
- Description: A counterpart to QM9, 99,234 distinct molecules, a subset of PubChemQC project selected based on the limitations of QM9 dataset (size of up to 9 heavy atoms in the range C, N, O and F).
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- Description: Electronic properties for 85,938,443 molecules using DFT with the B3LYP/6-31G* basis set, following initial geometry optimization with the PM6 method, using the GAMESS software.
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- Description: Contains electronic structures for approximately 3 million molecules, optimized using DFT at the B3LYP/6-31G* level for ground states and TD-DFT with the B3LYP functional and 6-31+G* basis set for low-lying excited states. A list of software are utilized which are Firefly, SMASH and GAMESS.
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- Description: PM6 data for 221 million molecules, including optimized geometries and electronic structures using the Gaussian 09.
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Description: An extensive collection of ground and excited-state properties for 443,106 organic molecules, each containing up to ten heavy atoms, including carbon, nitrogen, oxygen, and fluorine. These molecules are sourced from well-known databases such as QM9, PubChemQC, and GDB-11. Ground-state geometry optimizations and frequency calculations for all compounds were carried out using the B3LYP/6-31G* level of theory with BJD3 dispersion correction, while excited-state single-point calculations were performed at the
$\omega$ B97X-D/6-31G* level. All computational work was conducted using Gaussian 16. - Data Accessibility:
- Description: A large dataset of one billion training examples for machine learning applications in quantum chemistry, focusing on molecules with 9-11 heavy atoms, calculated using STO-3G and B3LYP in PySCF$_{\rm IPU}.
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- Description: Focuses on a subset of 7,165 small organic molecules from the GDB-13 database, providing Coulomb matrices, atomization energies, atomic charge, and Cartesian coordinates. DFT calculations are done using PBE0/tier2 basis set implemented in FHI-aims code.
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- Description: A comprehensive data set of 4.2 million structures of small organic molecules containing up to seven non-hydrogen atoms, including 42 properties per molecule, calculated using PBE0+MBD level of theory with FHI-aims code.
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- Description: An extension of QM7, providing data on 7,211 small organic molecules including 14 properties such as atomization energy, static polarizability, and frontier orbital eigenvalues, calculated using DFT and other quantum chemistry methods. Software used are OpenBabel, ORCA, and FHI-aims code (tight settings/tier2 basis set).
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- Description: Provides electronic spectra data for approximately 21,786 small organic molecules, derived from QM9, calculated using TDDFT and other excited-state methods with the TURBOMOLE program.
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- Description: A collection of molecular structures and properties for 134,000 small organic molecules, generated using density functional theory (DFT) at the B3LYP/6-31G(2df,p) level with the Gaussian 09 software.
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- Description: Provides highly accurate G4MP2 calculations for the molecular structures within QM9, focusing on small organic molecules, using the Gaussian 16 software.
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- Description: A database documenting the C$_n$h symmetry for each molecule within its vast repository, including 135,000 structures, calculated using DFT at the B3LYP/6-31G(2df,p) level with the Gaussian 09 software.
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- Description: The QM-sym dataset has been expanded to include an additional 38,000 molecules, providing valuable information on excited-state properties. Calculation were performed using DFT at the B3LYP/6-31G(2df,p) level with the Gaussian 09 software.
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- Description: A compilation of molecular datasets specifically curated for Diffusion Monte Carlo (DMC) calculations of the zero-point state. Each dataset within QM22 employs unique methodologies tailored to the specific molecules involved, with detailed computational methods available in their corresponding publications.
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- Description: Quantum-mechanical properties of over 665,000 drug-like molecules, calculated at GFN2-xTB and $\omega$B97XD/def2-SVP level theory using xTB and Psi4 software packages.
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- QMugs
- Description: A dataset of 2,008,628 conformations of 113,999 drug-like small molecules and proteins, using $\omega$B97M-D3BJ/def2-TZVPPD level theory implemented in Psi4.
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- Description: Energies for 3 million conformations from 15,000 different molecules, calculated using the QChem software.
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- The TensorMol ChemSpider data set was reportedly available for download at Google Drive according to the supplementary information. However, the dataset is no longer accessible.
- Description: Electronic energy, dispersion energy, dipole moment, natural charge at the metal center, HOMO-LUMO gap, HOMO energy, and LUMO energy for 108k transition-metal complexes computed at the TPSSh/def2-SVP // GFN2-xTB level of theory.
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- Description: A collection of 9.6 million data points, each meticulously generated using DFT calculations with forces and energies for a staggering 10,000 organic reactions. These calculations employed the $\omega$B97x/6-31G(d) level of theory and utilized NEB and CINEB exploration technique. The computations were performed using software such as ASE and ORCA.
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- Description: A collection of high-quality ab initio quantum chemical data for five small polyatomic molecules with significant astrophysical relevance, calculated using coupled-cluster and HF theory with the MOLPRO and CFOUR softwares.
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Description: Provides quantum mechanical properties for 258,242 unique constitutional isomers and 577,705 conformers of varying stoichiometries, focusing on molecules composed of up to five heavy atoms from elements such as C, N, O, F, Si, P, S, Cl, and Br. The dataset utilizes methods including MMFF94, GFN2-xTB,
$\omega$ B97X-D3/cc-pVDZ, and DMC@PBE0/ccECP/ccpVQZ, with calculations performed using Surge, RDKit, Crest, Psi4, and QMCPACK. - Data Accessibility:
- Description: A comprehensive database featuring ten organic molecules with up to 22 atoms, encompassing 1.18 million geometries, offers a range of quantum mechanical properties. These properties have been calculated using various methods, such as the Wigner sampling approach, geometry interpolation scheme, B3LYP/6-31G*, and classical AIMD. The computations were performed using software including Newton-X and Gaussian 09.
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- Description: Excited-state molecular dynamics data set for four molecular systems chosen for their photochemical activity: azobenzene, malonaldehyde, stilbene, and dithiophene, calculated using Surface hopping dynamics, SA-CASSCF electronic theory and unrestricted KS-DFT (M069 meta-GGA and 6-31g) with a list of softwares including SHARC, OpenMolcas 22.06 and Psi4.
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We welcome contributions! If you have new data sets or databases to add or updates to existing ones, please submit a pull request.