Software

All my scientific software is open source and built on top of the AiiDA infrastructure, so that every simulation is automated, reproducible, and provenance-tracked by construction.

Main contributor


aiida-learn

Automated active-learning training of machine-learning interatomic potentials (private repository)

Maintainer and contributor


aiida-quantumespresso-ph

Advanced workflows for phonon calculations with the PHonon code of Quantum ESPRESSO - maintainer and contributor

Contributor


python-sscha

Stochastic self-consistent harmonic approximation - contributor (AiiDA and FLARE interfaces)