runnerase 0.3.3

An Interface between the Runner Neural Network Energy Representation (RuNNer) and the Atomic Simulation Environment (ASE).

runnerase

An Interface between the Runner Neural Network Energy Representation (RuNNer) and the Atomic Simulation Environment (ASE).

Key Features

• readers and writers for all RuNNer file formats.
• Runner, an ASE calculator class for managing the RuNNer workflow.
• SymmetryFunction/SymmetryFunctionSet, classes for generating and manipulating atom-centered symmetry functions.
• A plotting library for generating nice figures from RuNNer data.
• storage classes for atom-centered symmetry function values, weights and scaling data of the atomic neural networks, the split between training and testing set, and the results of a RuNNer fit.
• RunnerSinglePointCalculator, an extension of the ASE SinglePointCalculator for storing the total charge of a structure.

Installation

The package can be easily installed via pip. If they are not available, ASE and numpy will be automatically installed as dependencies.

$ pip install runnerase

Credits

This software is an extension of the Atomic Simulation Environment.

The original code was written by Alexander Knoll - @aknoll - [e-mail].

License

This software is distributed under the GPL v3. For details, see LICENSE.