- The caption of Fig. 3 is, in my opinion, still not clear. At the moments it reads "Efficiency of the MER and TS workflows. Additional steps required implies that error checking routines have idenfied a deficiency in the calculation (i.e. maximum convergence steps reached), instead Manual preparation points out that the calculation failed and requires human intervention (i.e. bond breaking).". I suggest that "Additional steps" and "Manual preparation" are within quote marks. It would be useful to define "Good" also as Regularly terminated calculation. It is still not too clear what "Additional steps" is. Please note that there is typo in "identify". This calls for a final round of language checking.