相关论文: SSCHA-based evolutionary crystal structure predict…

We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…

Molten salts are promising candidates in numerous clean energy applications, where challenges in experimental methods limit knowledge of their safety-critical temperature-properties correlations. Herein, we developed and employed machine…

A central pursuit in theoretical chemistry is the accurate simulation of photochemical reactions, which are governed by nonadiabatic transitions through conical intersections. Machine learning has emerged as a transformative tool for…

The discovery of novel carbon allotropes with tailored thermal and mechanical properties is critical for advanced thermal management. However, exploring the vast configurational space of carbon using \textit{ab initio} calculations remains…

Solving black-box optimization problems with Ising machines is increasingly common in materials science. However, their application to crystal structure prediction (CSP) is still ineffective due to symmetry agnostic encoding of atomic…

Structural prediction for the discovery of novel materials is a long sought after goal of computational physics and materials sciences. The success is rather limited for methods such as the simulated annealing method (SA) that require…

Machine learning interatomic potentials (MLIPs) are routinely used atomic simulations, but generating databases of atomic configurations used in fitting these models is a laborious process, requiring significant computational and human…

We introduce GlassMLP, a machine learning framework using physics-inspired structural input to predict the long-time dynamics in deeply supercooled liquids. We apply this deep neural network to atomistic models in 2D and 3D. Its performance…

Variational Monte Carlo (VMC) can be used to train accurate machine learning interatomic potentials (MLIPs), enabling molecular dynamics (MD) simulations of complex materials on time scales and for system sizes previously unattainable. VMC…

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) 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…

Universal machine learning interatomic potentials (uMLIPs) deliver near ab initio accuracy in energy and force calculations at low computational cost, making them invaluable for materials modeling. Although uMLIPs are pre-trained on vast ab…

In computational chemistry, crystal structure prediction (CSP) is an optimization problem that involves discovering the lowest energy stable crystal structure for a given chemical formula. This problem is challenging as it requires…

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…

The atomic motion in molecular crystals, such as high-pressure hydrogen or hybrid organic-inorganic perovskites, is very complex due to quantum anharmonic effects. In addition, these materials accommodate rotational degrees of freedom. All…

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…

We present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecular dynamics with global dataset-aware filtering: a…

The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface across a wide range of chemical structures and compositions…

Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that standard energy and force…

Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…