Related papers: Constructing and evaluating machine-learned intera…

Universal machine learning interatomic potentials (uMLIPs) deliver near ab initio accuracy in energy and force calculations at low computational cost, making them invaluable for materials modeling. Although uMLIPs are pre-trained on vast ab…

The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…

Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have seen the emergence of universal MLIPs (uMLIPs) that are pre-trained on diverse materials datasets, providing…

Machine learning interatomic potentials (MLIPs) are revolutionizing the field of molecular dynamics (MD) simulations. Recent MLIPs have tended towards more complex architectures trained on larger datasets. The resulting increase in…

Machine learning potentials (MLPs) have become an indispensable tool in large-scale atomistic simulations because of their ability to reproduce ab initio potential energy surfaces (PESs) very accurately at a fraction of computational cost.…

Crystal structures can be predicted from first-principles using ab initio random structure searching AIRSS and density functional theory (DFT). AIRSS provides a method to sample the potential energy landscape and DFT provides a robust and…

Machine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative training data and often deteriorates in transition-state…

This work demonstrates that fine-tuning transforms foundational machine-learned interatomic potentials (MLIPs) to achieve consistent, near-ab initio accuracy across diverse architectures. Benchmarking five leading MLIP frameworks (MACE,…

Machine-learning interatomic potentials (MLIPs) such as neuroevolution potentials (NEP) combine quantum-mechanical accuracy with computational efficiency significantly accelerate atomistic dynamic simulations. Trained by derivative-free…

In the past two decades, machine learning potentials (MLP) have reached a level of maturity that now enables applications to large-scale atomistic simulations of a wide range of systems in chemistry, physics and materials science. Different…

The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…

Recent advances in machine learning, combined with the generation of extensive density functional theory (DFT) datasets, have enabled the development of universal machine learning interatomic potentials (uMLIPs). These models offer broad…

The advent of neural-network-based deep learning techniques has led to the emergence of increasingly sophisticated numerical interatomic potentials, including graph neural networks and large language-motivated foundation models.…

Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…

Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional theory (DFT) calculations without appreciably sacrificing…

Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and…

Creating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materials science. This work introduces a training protocol for…

Machine learning interatomic potentials (MLIPs) have substantially advanced atomistic simulations in materials science and chemistry by balancing accuracy and computational efficiency. While leading MLIPs rely on representing atomic…

Titanium MXenes are two-dimensional inorganic structures composed of titanium and carbon or nitrogen elements, with distinctive electronic, thermal and mechanical properties. Despite the extensive experimental investigation, there is a…

Machine Learning Interatomic Potentials (MLIPs) are becoming a central tool in simulation-based chemistry. However, like most deep learning models, MLIPs struggle to make accurate predictions on out-of-distribution data or when trained in a…