8 projects
runnerase
A collection of packages for training, evaluating, and analyzing machine learning potentials with RuNNer, the Ruhr University Neural Network energy representation.
runnerase-workflows
Collection of routines for applying the Ruhr University Neural Network energy representation (RuNNer).
runnerase-prediction
Prediction calculators for the Ruhr University Neural Network energy representation (RuNNer).
runner-interface
Generic Python interfaces to the RuNNer code.
slurm-submit
Submit arbitrary Python functions to the SLURM queueing system.
runnerase-training
Training calculators for the Ruhr University Neural Network energy representation (RuNNer).
runnerase-feature-calculation
Feature calculators for the Ruhr University Neural Network energy representation (RuNNer).
runnerase-core
Shared core library for the Python interface to the Ruhr university Neural Network energy representation (RuNNer).
