Datasets:

colabfit
/

tmQM_wB97MV

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: tmQM wB97MV

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

This 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

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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. If cs/ 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).

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