Examples

This section lists introductory examples and recipes to the various classes and functions of torch-pme. Example are sorted in increasing order of complexity. For details on the API specification of the functions take a look at the API reference section.

To run the all examples, install torchpme with the examples and metatensor optional dependencies.

pip install .[examples,metatensor]

Computations with Multiple Charge Channels

Computations with Multiple Charge Channels

Advanced neighbor list usage

Advanced neighbor list usage

Examples of the MeshInterpolator class

Examples of the MeshInterpolator class

Examples of the KSpaceFilter class

Examples of the KSpaceFilter class

Custom models with automatic differentiation

Custom models with automatic differentiation

Splined potentials

Splined potentials

Computing LODE descriptors

Computing LODE descriptors

Optimizing a linear combination of potentials

Optimizing a linear combination of potentials

Atomistic model for molecular dynamics

Atomistic model for molecular dynamics

Parameter tuning for range-separated models

Parameter tuning for range-separated models

4-site water models

4-site water models

Basic Usage

Basic Usage