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How to draw a scaled Potential Energy Surface (PES) for a peer-reviewed International journal research article?

A little background, one of my research articles was under peer-review in an international journal and revision was requested from the journal editor. One of the reviewers has not happy with my schematic potential energy surface (PES) for my theoretical calculations. The PES was between reactants and products via transition states. I had drawn the PES in PowerPoint, but it was not scaled; it was qualitative.

Then I was looking for some good software to make potential energy surfaces. First I came across PESViewer (rubenvdvijver/PESViewer: Depiction of Potential Energy Surfaces (github.com)). It is a Python-based program in linux environment and does not have a GUI. You have to install Matplotlib and pip in Ubuntu to run this one. In the input.py file, you have to enter details of your wells, transition states, reactants and bimolecular products along with their barrier heights in kcal/mol.




But with more research, I found an easier alternative called MechaSVG (ricalmang/mechaSVG: Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams. (github.com)) and it has a GUI for Windows 10 which can also run in both Windows 8 and 11 - I have tested. I downloaded and installed it in my windows system and then I gave input for all the reaction pathways and connected accordingly.



You can manually change the colors of all the paths using the settings and can generate beautiful scaled PES. Each time to preview the PES, I used to save SVG and open with my browser. There is also another better way, you can install one well-known SVG editor like Inkspace (Inkscape 1.2.1 - Windows | Inkscape). I used that to edit the SVG according to my need and exported the SVG as PNG file to put in my revised manuscript and my supervisor liked it very much.


So you can also give try MechaSVG for drawing scaled potential energy surfaces. 

One example of a scaled potential energy surface below. The numbers indicate forward activation barrier heights in kcal/mol. TS represents transition states. 



For any doubt, you can post a comment here.








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