相关论文: A collinear-spin machine learned interatomic poten…

We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…

CrCoNi medium-entropy alloys exhibit exceptional mechanical properties arising from pronounced chemical complexity, including short-range order (SRO), and low stacking fault energy, posing challenges for large-scale atomistic simulations.…

The Gaussian approximation potential (GAP) machine-learning-inspired functional form was the first to be used for a general-purpose interatomic potential. The atomic cluster expansion (ACE), previously the subject of a KIM Review, and its…

Explicit incorporation of magnetic degrees of freedom in machine-learning interatomic potentials (magnetic MLIPs) plays a crucial role in the correct description of magnetic materials and their properties. An important ingredient for…

We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

Machine learning potentials have emerged as a powerful tool to extend the time and length scales of first principles-quality simulations. Still, most machine learning potentials cannot distinguish different electronic spin orientations and…

A neuroevolution potential (NEP) for the ternary $\alpha$-Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations, achieving empirical potential efficiency with DFT…

A linear regression-based machine learned interatomic potential (MLIP) was developed for the silicon-carbon system. The MLIP was predominantly trained on structures discovered through a genetic algorithm, encompassing the entire…

The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA…

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…

Large-scale atomistic computer simulations of materials heavily rely on interatomic potentials predicting the potential energy and Newtonian forces on atoms. Traditional interatomic potentials are based on physical intuition but contain few…

A machine-learned interatomic potential (MLIP) for multilayer MoS2 was developed using the ultra-fast force field (UF3) framework. The UF3 MLIP reproduces key properties in strong agreement with DFT including lattice constants, interlayer…

We show that a deep-learning neural network potential (DP) based on density functional theory (DFT) calculations can well describe Cu-Zr materials, an example of a binary alloy system that can coexist in several ordered intermetallics and…

Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate, classical molecular dynamics simulations of large systems, beyond reach of density functional theory (DFT). Yet, their efficiency and ability to predict systems…

Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the…

We propose a non-collinear spin-constrained method that generates training data for deep-learning-based magnetic model, which provides a powerful tool for studying complex magnetic phenomena that requires large-scale simulations at the…

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,…

A machine learned interatomic potential for AlN was developed using the ultra-fast force field (UF3) methodology. A strong agreement with density functional theory calculations in predicting key structural and mechanical properties,…

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…