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相关概念视频

Molecular Models02:00

Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Atomic Structure01:17

Atomic Structure

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The Greek philosopher Democritus proposed that everything on Earth is made up of tiny particles called atomos, Greek for "indivisible," from which the modern term "atom" is derived. In the 19th century, John Dalton proposed the atomic theory that is still largely correct today. He put forth five postulates to explain how atoms made up the world around us. (1) All matter is composed of infinitely small particles or atoms. (2) All atoms of a given element are identical to one...
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Atomic Structure01:33

Atomic Structure

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Overview
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The Atomic Theory of Matter02:59

The Atomic Theory of Matter

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The earliest recorded discussion of the basic structure of matter comes from ancient Greek philosophers. Leucippus and Democritus argued that all matter was composed of small, finite particles that they called atomos, meaning “indivisible.” Later, Aristotle and others came to the conclusion that matter consisted of various combinations of the four “elements” — fire, earth, air, and water — and could be infinitely divided. Interestingly, these philosophers...
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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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Updated: Jan 11, 2026

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
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原子材料化学的基础模型.

Ilyes Batatia1, Philipp Benner2, Yuan Chiang3,4

  • 1Engineering Laboratory, University of Cambridge, Trumpington St. and JJ Thomson Ave., Cambridge, United Kingdom.

The Journal of chemical physics
|November 13, 2025
PubMed
概括
此摘要是机器生成的。

一个新的通用机器学习 (ML) 力量场,MACE-MP-0,可以为各种材料进行稳定的原子模拟. 这种基础模型通过为研究人员提供广泛的适用性和易用性来使高级建模民主化.

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科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 物理 物理学 物理

背景情况:

  • 使用第一原则 (ab initio) 方法的原子模拟对于理解化学和材料至关重要.
  • 机器学习 (ML) 力场已经进行了先进的原子模拟,使得前所未有的规模的模拟成为可能.
  • 现有的ML力场通常需要广泛的系统特定开发,并且缺乏可转移性.

研究的目的:

  • 开发一个通用,可转移的原子学机器学习模型.
  • 为了证明模型在广泛的系统中具有稳定的分子动力学的能力.
  • 为了降低进口障碍,进行先进的原子学模拟.

主要方法:

  • 在公共数据集上训练一个通用ML模型 (MACE-MP-0).
  • 在各种物理科学问题上验证模型的性能.
  • 对各种材料和分子评估模型的准确性和可转移性.

主要成果:

  • 该MACE-MP-0模型可实现稳定的分子动力学,用于广泛的分子和材料.
  • 在固体,液体,气体,反应,接口和蛋白质动态中证明了定性和定量准确性.
  • 该模型作为"基础"模型,可用于即制或为特定应用进行微调.

结论:

  • 一个单一的,通用的ML力场可以在各种各样的原子系统中实现高精度.
  • 这种方法显著加速了经验丰富的用户可靠的模拟,并降低了新手的入门障碍.
  • 基础模型代表了民主化机器学习驱动的原子模型的重要一步.