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Machine learning interatomic potentials like MACE (NeurIPS 2022) have reached a point where they rival density functional theory in accuracy while running orders of magnitude faster. But using them still requires Python scripting, command-line fluency, and environment setup that shuts out a large number of researchers, especially those with accessibility needs, those in under-resourced labs, or students encountering computational chemistry for the first time.
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Trials to form part of three-month consultation on Keir Starmer’s plans to tackle negative effects of smartphone use