Related Experiment Video
Updated: Jul 11, 2025
12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
8.2K
Gaussian approximation potentials: Theory, software implementation and application examples
Sascha Klawohn1, James P Darby1, James R Kermode1
1Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom.
The Journal of Chemical Physics
|November 6, 2023
Summary
Gaussian Approximation Potentials (GAPs) are machine learning models for atomic-scale simulations. Recent software updates enhance fitting speed and scalability for complex chemical systems.
Area of Science:
- Computational materials science
- Machine learning for physics
Background:
- Gaussian Approximation Potentials (GAPs) are widely used for modeling materials and molecular systems.
- Accurate atomic-scale simulations require efficient and scalable interatomic potentials.
Purpose of the Study:
- To present the theory, algorithms, and software implementation of GAPs.
- To detail recent advancements in the GAP framework for improved performance and usability.
- To provide usage examples for both new and existing users.
Main Methods:
- Utilizing ab initio data for fitting GAP models.
- Implementing Message Passing Interface (MPI) parallelization for fitting code.
- Developing descriptor compression techniques to improve scaling with chemical elements.
Main Results:
- The GAP software facilitates fitting and simulation of materials and molecular systems.
- MPI parallelization enables fitting on large-scale computing resources.
- Descriptor compression addresses scaling limitations with diverse chemical compositions.
Conclusions:
- The presented GAP framework offers a robust and scalable approach for atomic-scale modeling.
- Recent developments enhance the efficiency and applicability of GAPs in computational science.
- The software and examples empower researchers to leverage GAPs effectively.
More Related Videos
Related Concept Videos
01:10Gauss's Law: Problem-Solving
1.8K
Gauss's law helps determine electric fields even though the law is not directly about electric fields but electric flux. In situations with certain symmetries (spherical, cylindrical, or planar) in the charge distribution, the electric field can be deduced based on the knowledge of the electric flux. In these systems, we can find a Gaussian surface S over which the electric field has a constant magnitude. Furthermore, suppose the electric field is parallel (or antiparallel) to the area...
1.8K
01:28Accuracy, limits, and approximation
458
Accuracy, limits, and approximations are common in many fields, especially in engineering calculations. These concepts are imperative for ensuring that a given value is as close as possible to its true value.
Accuracy is defined as the closeness of the measured value to the true or actual value. In engineering mechanics, repeated measurements are taken during theoretical or experimental analyses to ensure that the result is precise and accurate.
The accuracy of any solution is based on the...
Accuracy is defined as the closeness of the measured value to the true or actual value. In engineering mechanics, repeated measurements are taken during theoretical or experimental analyses to ensure that the result is precise and accurate.
The accuracy of any solution is based on the...
458
01:07Gauss's Law
7.3K
If a closed surface does not have any charge inside where an electric field line can terminate, then the electric field line entering the surface at one point must necessarily exit at some other point of the surface. Therefore, if a closed surface does not have any charges inside the enclosed volume, then the electric flux through the surface is zero. What happens to the electric flux if there are some charges inside the enclosed volume? Gauss's law gives a quantitative answer to this question.
7.3K
01:21Linear Approximation in Time Domain
84
Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
84
01:29Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving
57
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
57
01:17Gauss's Law in Dielectrics
4.4K
Consider a polar dielectric placed in an external field. In such a dielectric, opposite charges on adjacent dipoles neutralize each other, such that the net charge within the dielectric is zero. When a polar dielectric is inserted in between the capacitor plates, an electric field is generated due to the presence of net charges near the edge of the dielectric and the metal plates interface. Since the external electrical field merely aligns the dipoles, the dielectric as a whole is neutral. An...
4.4K