Related papers: DistMLIP: A Distributed Inference Platform for Mac…

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…

Stochastic simulations need multiple replications in order to build confidence intervals for their results. Even if we do not need a large amount of replications, it is a good practice to speed-up the whole simulation time using the…

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…

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…

Twisted multilayer graphene, characterized by its moir\'e patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machine learning interatomic potentials (MLIPs) are a promising…

Machine Learning Inter-atomic Potentials (MLIPs) have become a common tool in use by computational chemists due to their combination of accuracy and speed. Yet, it is still not clear how well these tools behave at or near transitions states…

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,…

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…

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…

Machine learning interatomic potentials (MLIPs) offer an efficient and accurate framework for large-scale molecular dynamics (MD) simulations, effectively bridging the gap between classical force fields and \textit{ab initio} methods. In…

We present an open Molecular Crystal (MC) database of Machine-Learned Interatomic Potentials (MLIP) called MolCryst-MLIPs. The first release comprises fine-tuned MACE models for nine molecular crystal systems -- Benzamide, Benzoic acid,…

Interatomic potentials are key to uncovering microscopic structure-property relationships, essential for multiscale simulations and high-throughput experiments. For metallic glasses, their disordered atomic structure makes the development…

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…

The rapidly growing size of deep neural network (DNN) models and datasets has given rise to a variety of distribution strategies such as data, tensor-model, pipeline parallelism, and hybrid combinations thereof. Each of these strategies…

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 plays an increasingly important role in computational chemistry and materials science, complementing computationally intensive ab initio and first-principles methods. Despite their utility, machine-learning models often…

Machine-learning interatomic potentials (MLIPs) offer a powerful avenue for simulations beyond length and timescales of ab initio methods. Their development for investigation of mechanical properties and fracture, however, is far from…

The advent of machine learning in materials science opens the way for exciting and ambitious simulations of large systems and long time scales with the accuracy of ab-initio calculations. Recently, several pre-trained universal machine…

Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physical science. However, their performance often relies on…

Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)$^{1-3}$ offer a computationally efficient alternative to density…