Related papers: A practical guide to machine learning interatomic …

Efficiently creating a concise but comprehensive data set for training machine-learned interatomic potentials (MLIPs) is an under-explored problem. Active learning, which uses biased or unbiased molecular dynamics (MD) to generate candidate…

Machine-learned interatomic potentials (MLIPs) promise to provide near density-functional theory accuracy at a fraction of the computational cost, offering a transformative route toward genuinely predictive chemistry. Yet their predictive…

Nowadays, academic research relies not only on sharing with the academic community the scientific results obtained by research groups while studying certain phenomena, but also on sharing computer codes developed within the community. In…

Machine learning interatomic potentials (MLIPs) have achieved remarkable accuracy on standard benchmarks, yet their ability to reproduce molecular kinetics -- critical for reaction rate calculations -- remains largely unexplored. We…

Machine learning interatomic potentials (MLPs) are a promising technique for atomic modeling. While high accuracy and small errors are widely reported for MLPs, an open concern is whether MLPs can accurately reproduce atomistic dynamics and…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…

Machine learning interatomic potentials (MLIPs) balance high accuracy and lower costs compared to density functional theory calculations, but their performance often depends on the size and diversity of training datasets. Large datasets…

Aluminum oxide (alumina, Al$_2$O$_3$) exists in various structures and has broad industrial applications. While the crystal structure of $\alpha$-Al$_2$O$_3$ is well-established, those of transitional aluminas remain highly debated. In this…

Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…

Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, Machine learning interatomic potentials (MLIP) can accurately reproduce first-principles…

Prevailing machine-learned interatomic potential (MLIP) uncertainty-quantification methods rely on ensembles of independently trained backbones. These methods scale unfavorably with foundation-scale MLIPs, and their member-disagreement…

Machine learned interatomic potentials (MLIPs) have enabled atomistic simulations with ab initio accuracy for a fraction of the computational cost. However, many widely used MLIPs are short-ranged and do not accurately capture long-ranged…

Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…

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…

In the field of Machine Learning Interatomic Potentials (MLIPs), understanding the intricate relationship between data biases, specifically conformational and structural diversity, and model generalization is critical in improving the…

We have developed a machine learning-based interatomic potential (MLIP) for the quaternary MoNbTaW (R4) and quinary MoNbTaTiW (R5) high entropy alloys (HEAs). MLIPs enabled accurate high throughput calculations of elastic and mechanical…

Machine learning and AI have been recently embraced by many companies. Machine Learning Operations, (MLOps), refers to the use of continuous software engineering processes, such as DevOps, in the deployment of machine learning models to…

Machine learning potentials (MLPs) developed from extensive datasets constructed from density functional theory (DFT) calculations have become increasingly appealing for many researchers. This paper presents a framework of polynomial-based…

Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…