/tmqm

tmQM dataset files

Primary LanguageqMIT LicenseMIT

tmQM_Figure

This repository contains the quantum geometries (data/tmQM_X1.xyz.gz and data/tmQM_X2.xyz.gz) and properties (data/tmQM_y.csv) of the 86,665 transition metal complexes in the tmQM dataset.

More information is available in our paper in JCIM or the preprint on ChemRxiv.

UPDATE: The tmQM dataset now includes the atomic natural charges at the DFT(TPSSh-D3BJ/def2-SVP) level and Wiberg bond orders at the GFN2-xTB level. All data is available for download from the UiO Computational Catalysis Group website.

Data

data/tmQM_X1.xyz.gz and data/tmQM_X2.xyz.gz
  • Contains the Cartesian coordinates of all metal complexes optimized at the GFN2-xTB level in .xyz format.
  • Additional information such as the molecular size, CSD code, charge, spin, stoichiometry and metal node degree is also included.
  • The geometries are split into two files compressed by gzip.
data/tmQM_y.csv
  • Contains the quantum properties computed at the DFT(TPSSh-D3BJ/def2-SVP) level.
  • Properties included are electronic energy, dispersion energy, dipole moment, natural charge of the metal center, HOMO-LUMO gap, HOMO energy, LUMO energy and polarizability (at the GFN2-xTB level of theory).
data/Benchmark2_TPSSh_Opt.xyz
  • Contains the Cartesian coordinates of all metal complexes of benchmark 2 optimized at the DFT(TPSSh-D3BJ/def2-SVP) level in .xyz format.
  • Additional information such as the molecular size and CSD code is also included.

CC BY NC 4.0

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.