Name: QM-22_n-tetradecane_test Extended ID: QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0 Description: The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of 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: Chen Qu Paul L. Houston Thomas Allison Barry I. Schneider Joel M. Bowman DOI: 10.60732/7cec33e0 Calculated Property Types: atomic_forces Elements: C (32.22%) H (67.78%) Methods: DFT-B3LYP Software: Gaussian 16 Number of Configurations: 89,648 Number of Atoms: 5,375,749 Publication Link: https://doi.org/10.1021/acs.jctc.4c00932 Data Source Link: https://github.com/jmbowma/QM-22 Other Links: https://doi.org/10.1063/5.0089200