Software

Open source software we (co-)develop and which is integral to our research:

libatoms/workflow A Python-based package for generating machine learning interatomic potentials, designed to support comprehensive atomistic simulations across diverse computational environments.

NEBScape A fully automated workflow for transition-state searches of surface reactions requiring no human intervention. Starting from a surface slab model and a SMILES string,  initial and final states are generated via global optimization, structures are systematically combined through atom mapping, symmetry alignment, and heuristic selection to produce a tractable set of NEB calculations.

EZGA A modular evolutionary framework for scalable exploration of chemical configuration space, co-developed with Juan Manuel Lombardi. EZGA is designed to preserve chemical consistency while enabling efficient global optimization.