Dataset

tmQM_wB97MV


Dataset Downloads Coming Soon

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

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.