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.

• 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.