相关论文: Best Practices for Fitting Machine Learning Intera…

We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…

In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…

The usage of molten salts, e.g., Na2MoO4 and Na2WO4, has shown great success in the growth of two-dimensional (2D) transition metal dichalcogenides (TMDCs) by chemical vapor deposition (CVD). In comparison with the halide salt (i.e., NaCl,…

The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…

We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…

A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…

In recent years, significant progress has been made in the development of machine learning potentials (MLPs) for atomistic simulations with applications in many fields from chemistry to materials science. While most current MLPs are based…

Using artificial neural-network machine learning (ANN-ML) to generate interatomic potentials has been demonstrated to be a promising approach to address the long-standing challenge of accuracy versus efficiency in molecular dynamics (MD)…

Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…

This study investigates the use of machine learning (ML) to correct the enthalpy of formation (Hf) from two separate DFT functionals, PBE and SCAN, to the experimental Hf across 1011 solid-state compounds. The ML model uses a set of 25…

Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio accuracy. A number of MLIPs trained on energies and forces…

BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited…

Developing machine learning-based interatomic potentials from ab-initio electronic structure methods remains a challenging task for computational chemistry and materials science. This work studies the capability of transfer learning, in…

Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…

Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…

Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…

We present a general-purpose parameterization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environments and captures physical properties of bulk as well as…

One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy. Machine learning (ML), in particular neural networks, are emerging as a…

The quality of machine learning interatomic potentials (MLIPs) strongly depends on the quantity of training data as well as the quantum chemistry (QC) level of theory used. Datasets generated with high-fidelity QC methods are typically…

We present an investigation into data selection methods for the efficient sampling of configuration space as applied to the development of inter-atomic potentials for scale bridging in molecular dynamics (MD) simulations. This investigation…