Dataset

QM9x



Download Dataset XYZ file

Name QM9x
Extended ID QM9x_SchreinerBhowmikVeggeBuskWinther__DS_xucp4zl589wx_0
Description Dataset containing DFT calculations of energy and forces for all configurations in the QM9 dataset, recalculated with the ωB97X functional and 6-31G(d) basis set. Recalculating the energy and forces causes a slight shift of the potential energy surface, which results in forces acting on most configurations in the dataset. The data was generated by running Nudged Elastic Band (NEB) calculations with DFT on 10k reactions while saving intermediate calculations. QM9x is used as a benchmarking and comparison dataset for the dataset Transition1x.
Authors Mathias Schreiner
Arghya Bhowmik
Tejs Vegge
Jonas Busk
Ole Winther
Elements C (35.16%)
H (51.09%)
N (5.8%)
O (7.81%)
F (0.14%)
Number of Data Objects 133,885
Number of Configurations 133,885
Number of Atoms 2,407,753
Links https://doi.org/10.1038/s41597-022-01870-w
https://doi.org/10.6084/m9.figshare.20449701.v2
Configuration Sets by Name
Configuration Sets by ID
Data Objects Too many to display
ColabFit ID DS_xucp4zl589wx_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.