Related papers: Scalable Reactive Atomistic Dynamics with GAIA

While machine learning (ML) interatomic potentials (IPs) are able to achieve accuracies nearing the level of noise inherent in the first-principles data to which they are trained, it remains to be shown if their increased complexities are…

The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…

Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…

Silicon carbide (SiC) divacancies are attractive candidates for spin defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for…

The subject of this paper is the technology (the "how") of constructing machine-learning interatomic potentials, rather than science (the "what" and "why") of atomistic simulations using machine-learning potentials. Namely, we illustrate…

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…

Niobium (Nb) and its alloys are extensively used in various technological applications owing to their favorable mechanical, thermal and irradiation properties. Accurately modeling Nb under irradiation is essential for predicting…

Machine learning interatomic potentials (MLIPs) are often trained with on-the-fly active learning, where sampled configurations from atomistic simulations are added to the training set. However, this approach is limited by the high…

Power dispatch is essential for providing stable, cost-effective, and eco-friendly electricity to society. However, traditional methods falter as power systems grow in scale and complexity, struggling with multitasking, swift…

We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…

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…

Machine learning interatomic potentials (MLIPs) enable efficient modeling of molecular interactions with quantum mechanical (QM) accuracy. However, constructing robust and representative training datasets that capture subtle,…

Uranium monocarbide (UC) is an advanced ceramic fuel candidate due to its superior uranium density and thermal conductivity compared to traditional fuels. To accurately model UC at reactor operating conditions, we developed a machine…

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…

Atomic-scale modeling has advanced rapidly through integration of machine learning, yet a key bottleneck remains. Even with an accurate potential energy surface and a clear target material, we still lack a practical atomistic dynamics…

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate…

Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems still remains a challenge. In this work, we train a…

In this work we introduce GreenLightningAI (GLAI), a new architectural block designed as an alternative to conventional MLPs. The central idea is to separate two types of knowledge that are usually entangled during training: (i) *structural…

A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…

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…