LAMBench: A Benchmark for Large Atomistic Models

Understand

Large Atomistic Models (LAMs) have undergone remarkable progress recently, emerging as universal or fundamental representations of the potential energy surface defined by the first-principles calculations of atomistic systems.

• However, our understanding of the extent to which these models achieve true universality, as well as their comparative performance across different models, remains limited.
• This gap is largely due to the lack of comprehensive benchmarks capable of evaluating the effectiveness of LAMs as approximations to the universal potential energy surface.
• In this study, we introduce LAMBench, a benchmarking system designed to evaluate LAMs in terms of their generalizability, adaptability, and applicability.