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相关概念视频

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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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...
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Atomic Radii and Effective Nuclear Charge03:08

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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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The Energies of Atomic Orbitals03:21

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In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
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Atomic Nuclei: Nuclear Spin State Population Distribution01:14

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Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
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Atomic Orbitals02:44

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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

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In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
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对原子集群扩张潜力的超参数优化.

Daniel F Thomas du Toit1, Yuxing Zhou1, Volker L Deringer1

  • 1Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QR, U.K.

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|November 6, 2024
PubMed
概括
此摘要是机器生成的。

我们开发了一种自动化方法来优化机器学习的原子间潜力,使用原子集群扩展 (ACE) 框架. 这种方法提高了各种应用的材料模拟的准确性和效率.

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科学领域:

  • 计算材料科学科学 计算材料科学
  • 材料 信息学 信息学
  • 机器学习在化学中的应用

背景情况:

  • 机器学习 (ML) 原子间潜力对于大规模模拟材料至关重要.
  • 原子集群扩展 (ACE) 框架为开发准确的ML潜力提供了有希望的性能.

研究的目的:

  • 介绍一种在很大程度上自动化的计算方法,用于优化ACE潜在模型中的超参数.
  • 为了扩展开源Python包XPOT的开源,提供了一个用于ACE配件的接口.
  • 为了证明超参数选择对模型性能的影响.

主要方法:

  • 系统的超参数扫描以优化ACE模型的功能形式和复杂性.
  • 将 ACE 装配功能集成到 XPOT Python 包中.
  • 对和Sb2Te3系统的优化方法的验证.

主要成果:

  • 演示了用于优化ACE潜在超参数的大部分自动化工作流.
  • 成功扩展了XPOT包,以促进ACE模型开发.
  • 展示了对共价 (Si) 和相变 (Sb2Te3) 材料的方法的有效性.

结论:

  • 超参数选择对于开发高性能ML潜在模型至关重要.
  • 自动化方法和扩展的XPOT包简化了准确的原子间潜力的创建.
  • 这项工作推进了基于机器学习的材料发现和模拟领域.