Self-Optimizing Machine Learning Potential Assisted Automated Workflow for Highly Efficient Complex Systems Material Design

TL;DR

This paper introduces an automated, self-optimizing machine learning framework for crystal structure prediction that enhances generalization, reduces manual effort, and accelerates complex materials discovery.

Contribution

It presents a novel attention-based neural network potential with an autonomous, iterative refinement process for efficient and robust materials exploration.

Findings

Validated on Mg-Ca-H and Be-P-N-O systems

Explored nearly 10 million configurations

Achieved significant speedup over ab initio methods

Abstract

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges persist in ensuring robust generalization to unknown structures and minimizing the requirement for substantial expert knowledge and time-consuming manual interventions. Here, we propose an automated crystal structure prediction framework built upon the attention-coupled neural networks potential to address these limitations. The generalizability of the potential is achieved by sampling regions across the local minima of the potential energy surface, where the self-evolving pipeline autonomously refines the potential iteratively while minimizing human intervention. The workflow is validated on Mg-Ca-H ternary and Be-P-N-O quaternary systems by exploring nearly 10 million configurations, demonstrating substantial speedup compared to first-principles calculations. These results underscore the effectiveness of our approach in accelerating the exploration and discovery of complex multi-component functional materials.