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FAIRChem v2 UMA: Universal Interatomic Potential for Molecules, Catalysts, Materials, Vibrations, and Molecular Dynamics

FAIRChem v2 introduces UMA, a universal machine-learning interatomic potential capable of simulating molecules, catalysis, and inorganic materials within a single framework. The tutorial demonstrates its application across computational chemistry workflows, including energy prediction, geometry optimization, vibrational analysis, surface adsorption, and molecular dynamics using GPU acceleration.

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MarkTechPost26.07 · 14:02
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