Fine-Tuning Universal Machine-Learned Interatomic Potentials: A Tutorial on Methods and Applications

TL;DR

This tutorial systematically guides the fine-tuning of universal machine-learned interatomic potentials, demonstrating improved accuracy and efficiency across diverse materials modeling applications with practical code support.

Contribution

It provides a comprehensive workflow and case studies for fine-tuning U-MLIPs, highlighting their enhanced predictive power and physical fidelity in atomistic simulations.

Findings

Fine-tuning improves predictive accuracy and generalization.

Fine-tuned models capture long-range physics without explicit corrections.

Enhanced data efficiency and faster convergence achieved.

Abstract

Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated broad applicability across diverse atomistic systems but often require fine-tuning to achieve task-specific accuracy. While the number of available U-MLIPs and their fine-tuning applications is rapidly expanding, there remains a lack of systematic guidance on how to effectively fine-tune these models. This tutorial provides a comprehensive, step-by-step guide to fine-tuning U-MLIPs for computational materials modeling. Using the recently released MACE-MP-0 as a representative foundation model, we illustrate the full workflow of dataset preparation, hyperparameter selection, model training, and validation. Beyond methodological guidance, we conduct systematic case studies on solid-state electrolytes, stacking fault defects in metals, semiconductors, solid-liquid interfacial interactions in low-dimensional systems, and more complicated heterointerfaces. These examples demonstrate that fine-tuning substantially improves predictive accuracy while maintaining affordable computational cost, accelerates training convergence, enhances out-of-distribution generalization, and achieves superior data efficiency. Remarkably, fine-tuned foundation models can even capture aspects of long-range physics without explicit corrections. Together, these results highlight that fine-tuning not only provides a practical recipe for applying U-MLIPs, but also offers new insights into their physical fidelity and potential for advancing large-scale atomistic simulations. To support practical applications, we include code examples that enable researchers, particularly those new to the field, to efficiently incorporate fine-tuned U-MLIPs into their workflows.