相关论文: Accelerating point defect photo-emission calculati…

Machine Learning Interatomic Potentials (MLIPs) achieve near ab initio accuracy at a fraction of the cost of quantum-mechanical simulations, yet they remain prone to silent failures on out-of-distribution configurations, making principled…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

In this study, we propose a fast implementation of a Maximum Likelihood Positioning (MLP) algorithm to estimate the energy and identify the active scintillator pixel in staggered layer scintillation detectors for PET. The staggered layer…

Dopants can tune the performance of MoS2 in various applications, but use of molecular dynamics simulations for doped MoS2 materials discovery is limited by the lack of multi-dopant interatomic potentials. Universal machine learning…

The rapid development of pretrained Machine Learning Interatomic Potentials (MLIPs) that cover a wide range of molecular species has made it challenging to select the best model for a given application. We benchmark 15 pretrained MLIPs,…

Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…

Foundational machine learning interatomic potentials (MLIPs) are being developed at a rapid pace, promising closer and closer approximation to ab initio accuracy. This unlocks the possibility to simulate much larger length and time scales.…

Central to interatomic potential efficiency is the radial envelope function that enables linear scaling with computational cost by defining a local neighborhood of atoms. This has enabled MLIPs to revolutionize materials science over the…

The core of molecular dynamics simulation fundamentally lies in the interatomic potential. Traditional empirical potentials lack accuracy, while first-principles methods are computationally prohibitive. Machine learning interatomic…

Universal machine-learning interatomic potentials (uMLIPs) enable reactive molecular simulations with near-DFT accuracy, yet applying them efficiently to large, realistic condensed-phase systems remains computationally demanding. Here we…

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…

Accurate structural relaxation is critical for advanced materials design. Traditional approaches built on physics-derived first-principles calculations are computationally expensive, motivating the creation of machine-learning interatomic…

Universal machine learning interatomic potentials (uMLIPs) represent arguably the most successful application of machine learning to materials science, demonstrating remarkable performance across diverse applications. However, critical…

Computational screening has become a powerful complement to experimental efforts in the discovery of high-performance photovoltaic (PV) materials. Most workflows rely on density functional theory (DFT) to estimate electronic and optical…

Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. Increasingly popular are universal pre-trained potentials,…

Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated effectiveness across diverse atomistic systems but often require fine-tuning for task-specific accuracy. We investigate the fine-tuning of two MACE-based…

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…

Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods but do not…

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,…

One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…