NEP89: Foundational Atomic Potential Model for 89 Elements
bravo_abad · x · 2026-07-10
This article introduces NEP89, a new foundational interatomic potential model designed to deliver quantum-accuracy molecular dynamics simulations at speeds approaching empirical potentials.
Key Methods
- Covers 89 elements, applicable to both inorganic and organic systems.
- The dataset isn't just "bigger is better"; instead, it uses multi-round sampling in the descriptor space, integrating datasets like OMat24, MPtrj, and SPICE to form a more compact and balanced training set.
- Discrepancies in different DFT reference energy scales are resolved through alignment during training.
- Parameter fitting utilizes an evolution strategy rather than standard backpropagation, with inference complexity scaling linearly with the number of atoms.
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