Atomistic Modelling Tools

I've written a series of scripts and tools for processing the results of atomistic simulations. In the hope that some of these will be of wider interest, here they are:

• Description of the extended XYZ file format

• Some simple scripts for processing XYZ files

• PyAtoms Python package for playing with XYZ files

Please send any feedback to me at <jrk33 AT cam DOT ac DOT uk>

CategoryResearch