Universal Machine Learning Interatomic Potentials Enable Accurate Metal–Organic Framework Molecular Modeling

Hendrik Kraß, Ju Huang, Seyed Mohamad Moosavi

Keywords: metal-organic framework, benchmark, machine learning interatomic potentials, simulations

Abstract: Universal machine learning interatomic potentials (uMLIPs) have emerged as powerful tools for accelerating atomistic simulations, offering scalable and efficient modeling with accuracy close to quantum calculations. However, their reliability and effectiveness in practical, real-world applications remain an open question. Metal-organic frameworks (MOFs) and related nanoporous materials are highly porous crystals with critical relevance in carbon capture, energy storage, and catalysis applications. Modeling nanoporous materials presents distinct challenges for uMLIPs due to their diverse chemistry, structural complexity, including porosity and coordination bonds, and the absence from existing training datasets. Here, we introduce MOFSimBench, a benchmark to evaluate uMLIPs on key materials modeling tasks for nanoporous materials. Evaluating 20 models from various architectures on a chemically and structurally diverse materials set, we find that top-performing uMLIPs consistently outperform classical force fields and fine-tuned machine learning potentials across structural optimizations, molecular dynamics simulations, and bulk modulus and heat capacity predictions. Our modular and extensible benchmarking framework is available at https://github.com/AI4ChemS/mofsim-bench.

Submission Track: Benchmarking in AI for Materials Design - Short Paper

Submission Category: Automated Material Characterization

Institution Location: {Tübingen, Germany}, {Toronto, Canada}

Submission Number: 62