Examples

This section provides practical examples of how to use the Nanoparticle Library (NPL) to train models, extract features, and optimize nanoparticle structures.

Training a Topological Descriptor Model

For a detailed tutorial on training a model using Topological Descriptors, please refer to the following document:

• Training a Topological Surrogate Energy Model

Optimization of the chemical ordering a nanoalloy

For a detailed tutorial on training a model using Topological Descriptors, please refer to the following document:

• Chemical Ordering Global Optimization

Optimization of the chemical ordering a multimetallic nanoparticle

For a detailed tutorial on training a model using the Extended Topological Descriptors and optimize the chemical ordering of a multimetallic nanoalloys please refer to the following document:

• Multimetal Optimization Tutorial

Loading a Pretrained TOP Model and Performing Chemical Ordering Optimization

This tutorial demonstrates how to load a pretrained TOP model and perform a chemical ordering optimization using the npl library.

• Loading a Pretrained TOP Model and Performing Chemical Ordering Optimization