Software

- reactit Reaction Iterator

https://github.com/badw/reactit.git

reactit is a code for generating all possible reactions between species in an efficient manner

- arcs Automated Reactions for CO₂ Storage

https://github.com/badw/arcs.git

arcs is a package to aid research into impurity reactions within the CO₂ capture stream. arcs achieves this by stochastically sampling a reaction network setup using DFT calculated data. This project was in collaboration with Equinor, Total Energies, and Shell.

A modified and forked version is provided at https://github.com/equinor/arcs

- SMILESbox Generating Simulation Cells from SMILES Strings

https://github.com/badw/smilesbox.git

SMILESbox is a code for generating simple simulation boxes from organic SMILES strings

- puppy Phonon Unfolding and Projections

https://github.com/badw/puppy.git

puppy is a code for unfolding defect phonons and projecting chosen eigendisplacements onto phonon dispersion curves.