Dataset

QM-22



Download Dataset XYZ file

Name QM-22
Extended ID QM-22_BowmanQuConteNandiHoustonYu__DS_2qq05tdbyovn_0
Description Includes CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Authors Joel M. Bowman
Chen Qu
Riccardo Conte
Apurba Nandi
Paul L. Houston
Qi Yu
Elements C (46.67%)
H (40.0%)
O (13.33%)
Number of Data Objects 6,762
Number of Configurations 6,762
Number of Atoms 101,430
Links https://doi.org/10.1063/5.0089200
https://github.com/jmbowma/QM-22
Configuration Sets by Name QM-22-Tropolone — Tropolone configurations from QM-22 dataset.
Configuration Sets by ID CS_nv5rfrb2ujvd_0
Data Objects
ColabFit ID DS_2qq05tdbyovn_0
Files colabfitspec.json

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