相关实验视频

Updated: Mar 18, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

756

机器学习的原子间潜力的高效和准确的空间混合,用于材料科学.

Fraser Birks1, Matthew Nutter1,2, Thomas D Swinburne3

  • 1Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry, UK.

npj computational materials
|March 16, 2026
PubMed
概括

我们开发了ML-MIX,这是一种计算工具,通过混合机器学习的原子间潜力 (MLIPs) 来加速分子动力学模拟. 这种方法在不损害准确性的情况下实现了显著的加速度,使得大规模复杂系统的研究成为可能.

关键词:
原子模型是原子模型.计算方法 计算方法材料科学是一种材料科学.理论和计算理论和计算

更多相关视频

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

5.2K

相关概念视频

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
69.1K
Intermolecular vs Intramolecular Forces03:00

Intermolecular vs Intramolecular Forces

Intermolecular forces (IMF) are electrostatic attractions arising from charge-charge interactions between molecules. The strength of the intermolecular force is influenced by the distance of separation between molecules. The forces significantly affect the interactions in solids and liquids, where the molecules are close together. In gases, IMFs become important only under high-pressure conditions (due to the proximity of gas molecules). Intermolecular forces dictate the physical properties of...
101.6K
The Thermodynamics of Mixing01:28

The Thermodynamics of Mixing

Mixing is a fascinating phenomenon in thermodynamics, particularly when considering the Gibbs energy of a mixture at constant temperature and pressure. This energy, denoted as G, tends to decrease during spontaneous mixing processes, offering insights into the composition changes that occur.Imagine two ideal gases, initially separated in different containers, with amounts nA and nB, respectively, both at a temperature T and pressure p. The chemical potentials of these gases have their 'pure'...
59
Fermi Level Dynamics01:12

Fermi Level Dynamics

The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
923
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
28.2K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
46.8K