An Interface between the Runner Neural Network Energy Representation (RuNNer) and the Atomic Simulation Environment (ASE).
Project description
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 ASESinglePointCalculatorfor 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 - alexknoll@mailbox.org.
License
This software is distributed under the GPL v3. For details, see LICENSE.
