Anonymous IJQC Reviewer posted a review
Referee ReportThe paper describes a computational framework that can automate the simulations of adsorbates on a given surface. The script, starting from an initial cell containing a few layers of a substrate and an adsorbate, can detect the latter and then create a new simulation cell where the adsorbate is onto a different metal slab. Various methods are employed to determine the correct adsorbate position by automating many of the required steps.The authors mention other relevant databases and tools existing in the field and
…Geoffrey Hutchison posted a review
The work by García, Alvarez, and López outlines their efforts to automate computational chemistry tasks, particularly adsorption of molecules on surfaces and locating transition states relevant for catalysis. In particular, their workflow automates DFT calculations with VASP relevant to relaxing bound molecules to a slab and location of transition states.Overall the manuscript describes useful work needed for automation of these tasks relevant for heterogeneous catalysis, but lacks specific details and/or code and should compare this work with other similar efforts.I would currently recommend Revise before accepting the
…Sergio Pablo García Carrillo and 2 more posted a review
Open Peer–Reviewer Details for this article are openly available here:• Peer-Reviewer Report #1 DOI: 10.22541/au.159182659.98933679• Peer-Reviewer Report #2 DOI: 10.22541/au.159182658.82141376• Editor’s Comment DOI: 10.22541/au.159182678.86670339
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