FAIRChem v2 UMA for Multidomain Atomistic Simulation across Molecules, Catalysts, Materials, Vibrations, and Molecular Dynamics

In this tutorial, we explore FAIRChem v2 and the UMA universal machine-learning interatomic potential as a unified framework for atomistic simulation across molecular chemistry, catalysis, and inorganic materials. We configure an environment, authenticate with Hugging Face to access the gated UMA model weights, and initialize task-specific calculators for the omol, oc20, and omat domains. We then apply the same pretrained potential to a broad set of computational chemistry workflows, including single-point energy and force prediction, molecular geometry optimization, spin-state comparison, reaction-energy estimation, vibrational analysis, surface adsorption, crystal-cell relaxation, equation-of-state fitting, molecular dynamics, and potential-energy surface scanning. Throughout the tutorial, we integrate FAIRChem with the Atomic Simulation Environment to manage atomic structures, optimizers, constraints, thermodynamic calculations, and trajectory analysis while using GPU acceleration whenever it is available.