A collection of packages for training, evaluating, and analyzing machine learning potentials with RuNNer, the Ruhr University Neural Network energy representation.
Project description
RuNNerASE
RuNNerASE is a collection of packages for training, evaluating, and analyzing machine learning potentials with RuNNer, the Ruhr University Neural Network energy representation.
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About The Project
We provide multiple packges for different purposes:
runner-interface: Generic Fortran-Python bindings for feature and structure prediction.runnerase-prediction: ctypes-based ASECalculatorfor predicting energies, forces, or stress with RuNNer through Python.runnerase-training: File-based calculator for workflow management, focused on potential training and analysis.runnerase-core: Base packages with shared routines, e.g. for symmetry function generation or reading/writinginput.nn.runnerase-workflows: Collection of high-level workflows and entrypoints based on other packages, e.g. for active learning and structure visualization.submit-slurm: Enables submission of any serializable Python function to SLURM.
Installation
For detailed installation instructions, please refer to the corresponding section in our online documentation.
Questions, Contributions, Suggestions
Everyone is warmly invited to open issues and merge requests here on Gitlab or contact the developers.
Credits
This software is an extension of the Atomic Simulation Environment (ASE).
The code is maintained by Alexander L. M. Knoll - @aknoll - alexknoll@mailbox.org.
License
This software is distributed under the GPLv3. For details, see LICENSE.
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