相关论文: Modeling Short-Range and Three-Membered Ring Struc…

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-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio electronic structure methods. Here we evaluate the performances…

Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional theory (DFT) calculations without appreciably sacrificing…

Many modern-day applications require the development of new materials with specific properties. In particular, the design of new glass compositions is of great industrial interest. Current machine learning methods for learning the…

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable…

Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise chemical functionalities, extending their applicability in…

The chemistry (composition and bonding information) of metallic glasses (MGs) is at least as important as structural topology for understanding their properties and production/processing peculiarities. This article reports a machine…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Machine learning potentials (MLPs) are widely applied as an efficient alternative way to represent potential energy surfaces (PES) in many chemical simulations. The MLPs are often evaluated with the root-mean-square errors on the test set…

Accurately modeling the structural reconstruction and thermodynamic behavior of van der Waals (vdW) heterostructures remains a significant challenge due to the limitations of conventional force fields in capturing their complex mechanical,…

Universal machine-learning interatomic potentials (uMLIPs) have become powerful tools for accelerating computational materials discovery by replacing expensive first-principles calculations in crystal structure prediction (CSP). However,…

The polynomial machine learning potentials (MLPs) described by polynomial rotational invariants have been systematically developed for various systems and used in diverse applications in crystalline states. In this study, we systematically…

We present a comprehensive and user-friendly framework built upon the pyiron integrated development environment (IDE), enabling researchers to perform the entire Machine Learning Potential (MLP) development cycle consisting of (i) creating…

Recent years have witnessed the fast development of machine learning potentials (MLPs) and their widespread applications in chemistry, physics, and material science. By fitting discrete ab initio data faithfully to continuous and…

The use of machine learning (ML) in chemical physics has enabled the construction of interatomic potentials having the accuracy of ab initio methods and a computational cost comparable to that of classical force fields. Training an ML model…

In the past two decades, machine learning potentials (MLP) have reached a level of maturity that now enables applications to large-scale atomistic simulations of a wide range of systems in chemistry, physics and materials science. Different…

The first version of the machine learning greybox model i-Melt was trained to predict latent and observed properties of K$_2$O-Na$_2$O-Al$_2$O$_3$-SiO$_2$ melts and glasses. Here, we extend the model compositional range, which now allows…

Machine Learning Interatomic Potentials (MLIPs) are becoming a central tool in simulation-based chemistry. However, like most deep learning models, MLIPs struggle to make accurate predictions on out-of-distribution data or when trained in a…

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,…

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…