With respect to organic hydrogen carriers, only a handful of iridium, ruthenium and iron based pincer complexes have been discovered for dehydrogenation. Therefore, we address this non-systematic exploration of the catalyst scope for hydrogen carriers, using the software ecosystem developed in our research group . We build a library of candidate molecules and cast them into a high-throughput screening (HTPS) protocol using our group's software ecosystem for the data-driven discovery of materials. In Sec. II, we introduce the physical foundations of our proposed protocol and discuss the details of the computational approach employed. We present the results of the quantum chemical calculations and the performance of predictive models trained on this data in Sec. III. Finally, we summarize our findings in Sec. IV.