Software

Open-source tools developed for reaction discovery, atomistic simulation setup, phonon analysis, and synchrotron workflows.

`reactit`

Reaction Iterator

Generates all possible reactions between species efficiently.

Automated Reactions for CO₂ Storage

A package for studying impurity reactions in CO₂ capture streams using stochastic sampling of DFT-based reaction networks.

Collaboration with Equinor, TotalEnergies, and Shell.

Simulation Cells from SMILES Strings

Generates simple simulation boxes directly from organic SMILES strings.

Phonon Unfolding and Projections

Unfolds defect phonons and projects selected eigendisplacements onto phonon dispersion curves.

Beam Weaver Mapping

Multiprocessing, analysis, and plotting utilities for ESRF synchrotron data.