In addition, I report here a few additional comments that the authors should probably to address to improve the overall effectiveness of the paper.
- In Fig. 2, it would be nice to be able to compare at the same time the three structures coming out of the 'transfer' step in the TS branch (now one has to do two/three clicks to switch, and cannot show them at the same time, and it is therefore hard to compare them in detail)
- In Fig. 3, the use of an interactive graph is not providing any additional information or advantage. Authors might want to improve this by, e.g., providing additional information in an interactive way (e.g. by providing the materials belonging to a given part of the graph on hover, at least for the orange and red bars, or in some other way).
- Can authors describe how much the results of Fig. 3 (blue bars) are actually the results of simple VASP simulations, and how much instead possible VASP crashes are (maybe?) already partially automatically corrected thanks to the use of fireworks?
- In Fig. 2, the caption mentions squares and circles. Actually authors might want to refer to rectangles and rectangles with rounded corners, or change the shapes.
- Links to "source calculation" in the pop-ups of Fig. 2 do not work (at least for me)
- It is not clear that, in order to access the ioChemDB, one first needs to click on the "Data link" link at the beginning of 3.2, and then access to the embargoed resources is possible. It took quite a while to me to figure it out (I don't know if this is a choice of the authors, or a technical feature of Authorea).
- In the paper, the 'transition state search' is sometimes referred to as "TS", some other times as "TSS". Please make uniform.
- It is not clear what authors mean when they say, in Sec. 1, with "The process of reading documents has severely changed since the establishment of the world-wide web and the availability of more than one instance simultaneously running." - what are the instance(s) they are speaking about?
- In caption of Fig. 1, authors speak about "the first 5 steps", but it is not clear which ones they are - numbers from 1 to 5, including subletters? the top 5 boxes (numbers from 1 to 4)? Something else?
- Can authors describe in more detail how (or with which method) adsorption states are identified in step (4) of Fig. 1?
- It is interesting that it is possible to publish data on ioChem-BD with an embargo, and access for reviewers. Can authors explain what is the procedure to make the data public, at which state of publication this will happen, who is in charge of this (authors, the ioChem-BD platform maintainers, ...) and who can guarantee that this will actually happen before publication? E.g., should the Authorea staff not make the paper public (after acceptance) until data is not made public?
Considering my comments above, I recommend that that the paper is revised by the authors before final acceptance.