Fine-tuning CHGNet on OMDB data and performing site substitution on QMOF prototypes yields novel highly magnetic MOFs.
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AtomisticSkills is a new harness framework with 100+ human-curated skills that lets general AI agents perform atomistic research tasks including simulations, screening, and analysis, shown on electrolyte design, CO2 capture, drug screening, and catalyst tasks.
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Generation of magnetic metal-organic frameworks
Fine-tuning CHGNet on OMDB data and performing site substitution on QMOF prototypes yields novel highly magnetic MOFs.
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Harnessing AtomisticSkills for Agentic Atomistic Research
AtomisticSkills is a new harness framework with 100+ human-curated skills that lets general AI agents perform atomistic research tasks including simulations, screening, and analysis, shown on electrolyte design, CO2 capture, drug screening, and catalyst tasks.