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3 results for “QM7”
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
<p>Here, we introduce QM7-X, a comprehensive dataset of > 40 physicochemical properties for ~4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region of chemical compound space (CCS), QM7-X includes an exhaustive sampling of (meta-)stable equilibrium structures---comprised of constitutional/structural isomers and stereoisomers, e.g., enantiomers and diastereomers (including cis-trans-and conformational isomers)---as well as 100 non-equilibrium structural variations thereof to reach a total of ~4.2 M molecular structures. Computed at the tightly converged quantum-mechanical PBE0+MBD level of theory, QM7-X contains global (molecular) and local (atom-in-a-molecule) properties ranging from ground state quantities (such as atomization energies and dipole moments) to response quantities (such as polarizability tensors and dispersion coefficients). By providing a systematic, extensive, and tightly converged dataset of quantum-mechanically computed physical and chemical properties, we expect that QM7-X will play a critical role in the development of next-generation machine-learning based models for exploring greater swaths of CCS and performing <em>in silico</em> design of molecules with targeted properties.</p> <p>The dataset is provided in eight HDF5 based files (compressed in .XZ files). One can also find here a README file with technical usage details and examples of how to access the information stored in the dataset (see createDB.py). </p> <p>*The paper explaining the generation of data stored in QM7-X can be found in <em>Sci Data</em> 8, 43 (2021). DOI: 10.1038/s41597-021-00812-2 . arXiv: https://arxiv.org/abs/2006.15139 .</p>
QM7 (QCArchive View Formatted)
<p>Data curated by the QCArchive team, originally sourced from qmml.org and quantum-machine.org.</p> <p>Small organic molecules with up to 7 heavy atoms, sampled from GDB-13 and optimized at the PBE0 level of theory. All molecules are neutral singlets.</p> <p>For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.</p>
QM7 Decomposed Data
<p>This data is in support of our article 'Decomposing Chemical Space: Applications to the Machine Learning of Atomic Energies' (arXiv:2212.09489).</p> <p>An example python script is provided with more details about the PySCF and DECODENSE settings.</p> <p><strong>DATA</strong></p> <p>The data is saved in Numpy .npz format. The files are named as b3lyp_{basis_set}_qm7_{decomposition}_atomization.npz</p> <p>The keys in each file correspond to:</p> <p>'mol_idx': Molecule index corresponding to the molecule index in original QM7 dataset.<br> 'N' : Number of atoms in the molecule<br> 'Z' : Nuclear charges<br> 'R' : Coordinates (ångstrom)<br> 'E' : Total atomization energy (kcal/mol)<br> 'Ea' : Atomization energy per atom (kcal/mol)</p>
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