A no-message-passing, attention-based local potential reproduces a perovskite phase transition, liquid-water O–O structure, and an organic rearrangement barrier with a single architecture.
The Importance of Being Scalable: Improving the Speed and Accuracy of Neural Network Interatomic Potentials Across Chemical Domains,
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Transformer Atomic Cluster Expansion: TRACE
A no-message-passing, attention-based local potential reproduces a perovskite phase transition, liquid-water O–O structure, and an organic rearrangement barrier with a single architecture.