These are some scripts and tools we have written that will hopefully will be useful. If you discover any bugs or have any questions please get in touch via email or Github.

• PASCal Python

  A new, upgraded open source version of original PASCal webtool for calculating the principal strains, and thus thermal expansivities/hydrostatic compressibilities/electrochemical strains, from lattice parameter data. This is now a python package and can be used offline in Jupyter notebooks! Contribution welcome via the GitHub Repo.

• PASCal Indicatrix Plotter

  Scripts for creating an indicatrix plot from PASCal

• PASCal

  A webtool for calculating the principal strains, and thus thermal expansivities/hydrostatic compressibilities, from lattice parameter data. A link to the published paper.

• Coordination polyhedra for Pymol

  A python script that draws coordination polyhedra in Pymol. Zip contains instructions, script and an example pdb.