Hossein Tahmasbi, Ph.D.

Computational materials scientist — machine learning interatomic potentials, benchmarking & validation, high-throughput DFT/ML workflows. Currently at CASUS–HZDR.

FLAME

FLAME (a library for atomistic modeling environments) is an open-source, highly modular software package for exploring potential energy surfaces of complex condensed-matter systems. It implements neural network interatomic potentials (NNPs), minima hopping structure prediction, molecular dynamics, and saddle-point searches in a single framework.

My role. As a contributor during my Ph.D., I worked on the neural network potential framework and structure prediction machinery in FLAME, using it to explore energy landscapes and discover novel structures of TiO₂, ZnO, and MgO clusters and polymorphs.