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Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…

Materials Science · Physics 2026-05-29 Selva Chandrasekaran Selvaraj , Daiwei Wang , Donghai Wang , Anh T. Ngo

Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…

Chemical Physics · Physics 2025-07-15 Ademola Soyemi , Tibor Szilvasi

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to {\em ab initio} molecular dynamics (MD) simulations. However, fitting high-quality…

Computational Physics · Physics 2025-12-12 Ilgar Baghishov , Jan Janssen , Graeme Henkelman , Danny Perez

Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By training these potentials on data generated from ab initio…

Materials Science · Physics 2024-09-19 Kisung Kang , Thomas A. R. Purcell , Christian Carbogno , Matthias Scheffler

The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…

Chemical Physics · Physics 2023-08-15 Austin O. Atsango , Tobias Morawietz , Ondrej Marsalek , Thomas E. Markland

Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolytes with near-DFT accuracy over 10,000…

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 interatomic potentials (MLIPs) enable the accurate simulation of materials at larger sizes and time scales, and play increasingly important roles in the computational understanding and design of materials. However, MLIPs…

Materials Science · Physics 2023-07-27 Ji Qi , Tsz Wai Ko , Brandon C. Wood , Tuan Anh Pham , Shyue Ping Ong

The lithium bis(trifluoromethylsulfonyl)azanide-triglyme electrolyte plays a critical role in the performance of lithium-ion batteries. However, its solvation structure and transport properties at the atomic scale remain incompletely…

Materials Science · Physics 2025-04-01 Chenyang Cao , Liyi Bai , Shuo Cao , Ye Su , Yanzhou Wang , Zheyong Fan , Ping Qian

Machine learning interatomic potentials (MLIPs) achieve excellent accuracy when trained on large Density Functional Theory (DFT) data. To be useful in practice, they must often be adapted to target chemistries using small and expensive…

Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate, classical molecular dynamics simulations of large systems, beyond reach of density functional theory (DFT). Yet, their efficiency and ability to predict systems…

Materials Science · Physics 2023-11-07 Lei Zhang , Gábor Csányi , Erik van der Giessen , Francesco Maresca

Accurate atomistic simulations of gas-surface scattering require potential energy surfaces that remain reliable over broad configurational and energetic ranges while retaining the efficiency needed for extensive trajectory sampling. Here,…

Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…

Materials Science · Physics 2026-04-06 Fei Shuang , Penghua Ying , Kai Liu , Zixiong Wei , Fengxian Liu , Zheyong Fan , Minqiang Jiang , Poulumi Dey

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…

Materials Science · Physics 2024-02-02 Hui Zheng , Eric Sivonxay , Max Gallant , Ziyao Luo , Matthew McDermott , Patrick Huck , Kristin A. Persson

Machine-learning (ML) interatomic potentials (IPs) trained on first-principles datasets are becoming increasingly popular since they promise to treat larger system sizes and longer time scales, compared to the {\em ab initio} techniques…

Materials Science · Physics 2023-09-04 Shuaihua Lu , Luca M. Ghiringhelli , Christian Carbogno , Jinlan Wang , Matthias Scheffler

Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…

Materials Science · Physics 2026-03-06 Xinwei Wang , Irea Mosquera-Lois , Aron Walsh

Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the…

We assess the accuracy of six universal machine-learned interatomic potentials (MLIPs) for predicting the temperature and pressure response of materials by molecular dynamics simulations. Accuracy is evaluated across 13 diverse materials…

Materials Science · Physics 2025-12-01 Konstantin Stracke , Connor W. Edwards , Jack D. Evans

Machine learning interatomic potentials (MLIPs) have become widely used tools in atomistic simulations. For much of the history of this field, the most commonly employed architectures were based on short-ranged atomic energy contributions,…

Chemical Physics · Physics 2026-03-17 William J. Baldwin , Ilyes Batatia , Martin Vondrák , Johannes T. Margraf , Gábor Csányi

Machine learning interatomic potentials (MLIPs) have revolutionized computational materials science by bridging the gap between quantum mechanical accuracy and classical simulation efficiency, enabling unprecedented exploration of materials…

Materials Science · Physics 2025-11-17 Ardavan Mehdizadeh , Peter Schindler