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int32 | dimension_types
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string | configuration_metadata_path
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string | configuration_metadata
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DS_qde4v70hhmmj_0
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Q-Chem
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DFT-wB97M-V
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/3914/MD_6461245127596332957173914.json
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PO_1002424309241762763566204
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| 2025-04-16T16:46:28
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DS_qde4v70hhmmj_0
| 1
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Q-Chem
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DFT-wB97M-V
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[] |
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DS_qde4v70hhmmj_0
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DS_qde4v70hhmmj_0
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| 2025-04-16T17:19:38
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DS_qde4v70hhmmj_0
| 1
|
Q-Chem
|
DFT-wB97M-V
| -59,621.273604
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[] |
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PO_1002628677143143035948584
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| 2025-04-16T21:09:02
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DS_qde4v70hhmmj_0
| 1
|
Q-Chem
|
DFT-wB97M-V
| -101,384.603646
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[] |
[] | null | null | null | 2.85857
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1002648666607825740296148
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| 2025-04-16T15:45:48
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DS_qde4v70hhmmj_0
| 1
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Q-Chem
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DFT-wB97M-V
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[] |
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1002687335796037937507759
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DS_qde4v70hhmmj_0
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Q-Chem
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DFT-wB97M-V
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[] |
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C35Cl2H40N2RuS
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A40B35C2D2EF
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/2325/MD_7917967303610400403822325.json
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DS_qde4v70hhmmj_0
| 1
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Q-Chem
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DFT-wB97M-V
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[] |
[] | null | null | null | -0.640495
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DS_qde4v70hhmmj_0
| 1
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Q-Chem
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DFT-wB97M-V
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DS_qde4v70hhmmj_0
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Q-Chem
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DFT-wB97M-V
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DS_qde4v70hhmmj_0
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DS_qde4v70hhmmj_0
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Q-Chem
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DS_qde4v70hhmmj_0
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C57H60ClN7PRu
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C57ClH60N7PRu
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A60B57C7DEF
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/3892/MD_1137654222611803182873892.json
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DS_qde4v70hhmmj_0
| 1
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Q-Chem
|
DFT-wB97M-V
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[] |
[] | null | null | null | -0.979837
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C18H15AuBrN
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AuBrC18H15N
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A18B15CDE
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/2430/MD_9343784091739144160292430.json
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PO_1002843376587408816214615
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| 2025-04-16T21:57:13
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DS_qde4v70hhmmj_0
| 1
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Q-Chem
|
DFT-wB97M-V
| -54,209.241919
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[] |
[] | null | null | null | -6.121905
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DS_qde4v70hhmmj_0
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DS_qde4v70hhmmj_0
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Q-Chem
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DFT-wB97M-V
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DS_qde4v70hhmmj_0
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DFT-wB97M-V
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DS_qde4v70hhmmj_0
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Q-Chem
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DFT-wB97M-V
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DS_qde4v70hhmmj_0
| 1
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Q-Chem
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DFT-wB97M-V
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DS_qde4v70hhmmj_0
| 1
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Q-Chem
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DFT-wB97M-V
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/8666/MD_1499851489605899196678666.json
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|
End of preview. Expand
in Data Studio
Cite this dataset
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
Cite this dataset
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/10.60732/4144e554This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_qde4v70hhmmj_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
tmQM wB97MV
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.
Dataset authors
Aaron G. Garrison, Javier Heras-Domingo, John R. Kitchin, Gabriel dos Passos Gomes, Zachary W. Ulissi, Samuel M. Blau
Publication
https://doi.org/10.1021/acs.jcim.3c01226
Original data link
https://github.com/ulissigroup/tmQM_wB97MV
License
CC-BY-4.0
Number of unique molecular configurations
86501
Number of atoms
5710563
Elements included
Ag, As, Au, B, Br, C, Cd, Cl, Co, Cr, Cu, F, Fe, H, Hf, Hg, I, Ir, La, Mn, Mo, N, Nb, Ni, O, Os, P, Pd, Pt, Re, Rh, Ru, S, Sc, Se, Si, Ta, Tc, Ti, V, W, Y, Zn, Zr
Properties included
energy, formation energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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