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Related Concept Videos

Potential Energy00:52

Potential Energy

39.1K
The energy stored by a structure and location of matter in space is called potential energy. For instance, raising a kettlebell changes its spatial location and increases its potential energy. Similarly, a stretched rubber band contains potential energy which, under certain conditions, can be converted into other forms of energy, such as kinetic energy.
Chemical bonds that form attractive forces between atoms also contain potential energy, called chemical energy. When a chemical reaction...
39.1K
Potential-Energy Criterion for Equilibrium01:16

Potential-Energy Criterion for Equilibrium

629
Potential energy or potential function plays an essential role in determining the stability of a mechanical system. If a system is subjected to both gravitational and elastic forces, the potential function of the system can be expressed as the algebraic sum of gravitational and elastic potential energy. If the system is in equilibrium and is displaced by a small amount, then the work done on the system equals the negative of the change in the system's potential energy from the initial to...
629
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

24.5K
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.
24.5K
Energy Diagrams, Transition States, and Intermediates02:13

Energy Diagrams, Transition States, and Intermediates

17.3K
Free-energy diagrams, or reaction coordinate diagrams, are graphs showing the energy changes that occur during a chemical reaction. The reaction coordinate represented on the horizontal axis shows how far the reaction has progressed structurally. Positions along the x-axis close to the reactants have structures resembling the reactants, while positions close to the products resemble the products.  Peaks on the energy diagram represent stable structures with measurable lifetimes, while...
17.3K
Surface Tension and Surface Energy01:16

Surface Tension and Surface Energy

1.9K
When a paint brush is immersed in water, the bristles wave freely inside the water. When it is taken out, the bristles stick together. The reason behind this effect is surface tension.
Consider a beaker filled with liquid. The bulk molecules in the liquid experience equal attractive forces on all sides with the surrounding molecules. However, the surface molecules experience a net attractive force downward due to the bulk molecules. The surface of the liquid behaves like a stretched membrane,...
1.9K
Force and Potential Energy in Three Dimensions01:04

Force and Potential Energy in Three Dimensions

5.0K
Consider a particle moving under the action of a conservative force that has components along each coordinate axis. Each component of force is a function of the coordinates. The potential energy function U is also a function of all three spatial coordinates. Force in one dimension can be written as the negative ratio of potential energy change to the displacement along that coordinate. For minimal displacement, the ratios become derivatives. If a function has many variables, the derivative only...
5.0K

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Related Experiment Video

Updated: Sep 11, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

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An automated framework for exploring and learning potential-energy surfaces.

Yuanbin Liu1, Joe D Morrow1, Christina Ertural2

  • 1Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK.

Nature Communications
|August 18, 2025
PubMed
Summary
This summary is machine-generated.

Developing machine-learned interatomic potentials is accelerated by autoplex, an automated framework for exploring and fitting potential-energy surfaces. This innovation streamlines data generation, overcoming a key bottleneck in computational materials science.

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Area of Science:

  • Computational Materials Science
  • Materials Modelling
  • Machine Learning

Background:

  • Machine learning (ML) is integral to materials modeling, enabling large-scale atomistic simulations with quantum-mechanical accuracy.
  • Developing accurate ML interatomic potentials necessitates high-quality training data, but manual data generation and curation present a significant bottleneck.

Purpose of the Study:

  • Introduce an automated framework, autoplex, for efficient exploration and fitting of potential-energy surfaces.
  • Enhance the speed and accessibility of atomistic machine learning in computational materials science.

Main Methods:

  • Developed an open-source software package, autoplex, for automated potential-energy surface exploration and fitting.
  • Focused on interoperability with existing software architectures and user-friendly computational workflows.

Main Results:

  • Demonstrated autoplex's capability across diverse systems: titanium-oxygen, SiO2, crystalline and liquid water, and phase-change memory materials.
  • Successfully automated the generation and curation of training data for machine-learned interatomic potentials.

Conclusions:

  • Automation significantly accelerates the development of machine-learned interatomic potentials.
  • autoplex provides a versatile and efficient solution to the data bottleneck in atomistic machine learning for materials science.