Computational Tools

Computational Tools



Numerical tools, theoretical tools, and data acquisition, analysis, and visualization tools


Molecular Dynamics simulation package


Ab initio package for DFT calculations
MESA is all about adding value to a research position with the MacDiarmid Institute by providing upskilling resources in as many areas as possible. This is where we post and organise our resources. You can suggest topics for future tutorials and workshops here and discuss how effective existing ones are!

One of the most difficult things about being a science graduate is knowing what resources will best benefit you in the long run, whats worth spending time on learning and deciphering and many of us end up resorting to trial and error to find out what is bend and wind up wasting a lot of time in the process! We here at MESA will provide tutorials and links to a wide array of programmes/resources to benefit the variety of graduates that make up MESA, but before learning anything read our introduction to each where it will tell you when each is of most use.


These are a few things that you will NEVER regret taking the time to learn and should be part of any modern scientist’s repertoire:

  • LaTeX – a formatting language for quickly and easily creating .pdf’s, papers, thesis etc
  • Python – a simple computing language widely used in science
  • Inkscape – an alternative to Powerpoint for Presentations and Posters
  • Endnote – the staple science referencing programme
  • RSS feed reader – receive the latest articles from journals of your choice using Google Reader
  • Videoconferencing: Skype and EVO
  • Giving an excellent presentation – reminder on how to present effectively
  • Google Documents – sharing documents for collaboration

Computational Tools

Programming Languages

Useful Programmes

Linux Resources

Children list: