Atomistic Simulation of Thermodynamic Properties

Research group at ICAMS, Ruhr-Universität Bochum, within the Department of Atomistic Modelling and Simulation.

We develop and apply atomistic simulation methods to calculate thermodynamic properties of materials and construct phase diagrams, predicting formation energies, phase stability, and free energy landscapes directly from atomic interactions.

What we work on

• Free energy calculations. Efficient algorithms for Helmholtz and Gibbs free energies as functions of temperature and pressure, together with the tooling to run them without hand-holding.
• Phase diagrams from simulation. Molecular dynamics and Monte Carlo workflows covering the full chain: ab initio data generation → potential parametrisation → validation → binary phase diagrams.
• Machine learning interatomic potentials. The atomic cluster expansion and its extensions (ACE, GRACE), delivering ab initio accuracy at greatly reduced cost.
• Reproducible software and workflows. We treat the code and the workflow as part of the scientific result, not as scaffolding to be discarded.

What we publish here

Reference datasets and interatomic potentials that come out of the group's work. Datasets carry enough metadata to be reused directly for fitting: energies, forces, cells, and a documented structure generation protocol.

Datasets

Code

Our software lives on GitHub at thermoatoms, including calphy for automated free energy calculations.

Get in touch

Discussions on individual datasets and models are welcome. For questions about the group, collaborations, or open positions: sarath.menon@rub.de · group page · GitHub · ICAMS open positions