Dataset
tmQM_wB97MV
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| Name | tmQM_wB97MV |
|---|---|
| Extended ID | tmQM_wB97MV__Garrison-Heras-Domingo-Kitchin-Gomes-Ulissi-Blau__DS_qde4v70hhmmj_0 |
| Description | tmQM_wB97MV contains configurations from the tmQM dataset, with several structures from tmQM that were found to be missing hydrogens filtered out, and energies of all other structures recomputed at the wB97M-V/def2-SVPD level of DFT. |
| Authors |
Aaron G. Garrison Javier Heras-Domingo John R. Kitchin Gabriel dos Passos Gomes Zachary W. Ulissi Samuel M. Blau |
| DOI |
10.60732/4144e554
https://commons.datacite.org/doi.org/10.60732/4144e554 https://doi.datacite.org/dois/10.60732%2F4144e554 https://doi.org/10.60732/4144e554 Cite as: Garrison, A. G., Heras-Domingo, J., Kitchin, J. R., Gomes, G. P., Ulissi, Z. W., and Blau, S. M. "tmQM wB97MV." ColabFit, 2024. https://doi.org/10.60732/4144e554. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy formation_energy |
| Elements |
Ag (0.02%) As (0.02%) Au (0.06%) B (0.35%) Br (0.15%) C (41.17%) Cd (0.02%) Cl (0.77%) Co (0.06%) Cr (0.03%) Cu (0.05%) F (0.65%) Fe (0.08%) H (46.82%) Hf (0.01%) Hg (0.02%) I (0.09%) Ir (0.07%) La (0.01%) Mn (0.03%) Mo (0.06%) N (3.87%) Nb (0.01%) Ni (0.15%) O (2.91%) Os (0.02%) P (0.89%) Pd (0.15%) Pt (0.11%) Re (0.06%) Rh (0.07%) Ru (0.14%) S (0.58%) Sc (0.01%) Se (0.03%) Si (0.18%) Ta (0.01%) Tc (0.0%) Ti (0.05%) V (0.02%) W (0.05%) Y (0.01%) Zn (0.1%) Zr (0.04%) |
| Number of Configurations | 86,507 |
| Number of Atoms | 5,710,877 |
| Links |
https://github.com/ulissigroup/tmQM_wB97MV https://doi.org/10.1021/acs.jcim.3c01226 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_qde4v70hhmmj_0 |
| Files | colabfitspec.json |
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