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 […]…