2026/04/02 by Fei Shuang, Penghua Ying, Kai Liu +5 · 1 citation
Materials Science · Physics and Astronomy · #Benchmark (surveying) #Benchmarking #Flexibility (engineering) #Inference #Machine Learning in Materials Science #Model Reduction and Neural Networks #Molecular dynamics #Multiscale modeling #Quantum many-body systems #Scalability #Transferability
paper · pdf · open access · doi:10.1103/1qc9-ypyb
published in Physical Review Materials 10(7) (American Physical Society)
openalex publication_date 2026/07/15 · openalex created_date 2026/07/16 · openalex updated_date 2026/08/05
Machine-learning interatomic potentials (MLIPs) with broad chemical flexibility are essential for atomistic simulations of compositionally complex alloys, but their deployment in large-scale molecular dynamics requires a balance among accuracy, efficiency, stability, transferability, and uncertainty quantification. Here, we benchmark two chemically scalable MLIP frameworks, neuroevolution potential (NEP) and graph atomic cluster expansion (GRACE), for 16 elemental metals and their multicomponent alloys. GRACE-FS shows higher training efficiency and generally better average accuracy, chemical transferability, and finite-temperature robustness, whereas UNEP-v1 provides substantially higher inference speed and remains competitive in selected stress and large-error metrics. We further show that chemical transferability is closely linked to high-temperature MD stability in highly multicomponent environments and that ensemble-based uncertainty provides a more reliable error indicator than D-optimality for the heterogeneous systems considered here. Finally, <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"> <a:mrow> <a:mn>3</a:mn> <a:mo>×</a:mo> <a:msup> <a:mn>10</a:mn> <a:mn>6</a:mn> </a:msup> </a:mrow> </a:math> -atom shock simulations demonstrate that UNEP-v1, combined with ensemble uncertainty, enables uncertainty-aware simulations under extreme dynamic conditions, yielding robust global spall-strength predictions while revealing model sensitivity in local damage pathways. These results provide practical guidelines for selecting and deploying MLIPs in large-scale simulations of multicomponent alloys.