The semi-empirical xTB method enables systematic processing of larger sets of molecules, though true high throughput processing would require a speedup in several orders of magnitude. Including initial testing, we scheduled 524, 334 compute jobs with a total usage of 43, 201 central processing unit (CPU) days on our HPC cluster. The files containing logs, structures and computed trajectories require ∼ 2TB storage space. Considering that such infrastructure and capacity might not be generally available to researchers further highlights the need for more flexible, accessible and efficient computational methods . For similar reasons, current works are limited to the use of SQM over DFT based methods. Future work should consider the application of such ab initio MD for molecules not well characterized by the SQM based methods.