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MLAtom is an AI-enhanced computational chemistry platform that enables machine-learning–augmented atomistic and quantum chemical simulations and workflows. It runs on the Aitomistic Hub and offers AI-powered add-ons, including Aitomic and the Aitomia intelligent assistant, to streamline simulations. Its flagship product, MLatom 3, provides a platform for ML-enhanced simulations and workflows, supported by tutorials, publications, and ongoing AI-driven quantum chemistry developments.
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