Training calculators for the Ruhr University Neural Network energy representation (RuNNer).
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Project description
runnerase-training
File-based calculator and analysis tools for training and evaluating RuNNer
neural network potentials, built on top of runnerase-core. While
runnerase-prediction evaluates an already-trained potential in-process,
runnerase-training drives RuNNer's training binary directly and helps you
inspect what came out of a fit.
Provides
RuNNerbin: a file-based calculator that manages running RuNNer's training binary and the corresponding input/output files.- Storage classes for analyzing RuNNer output:
FitResults,ResultsClass,ScalingData,QEqScalingData,DatasetSplit,RuNNerSymmetryFunctionValues,Weights,ElementalWeights.
Usage
from runnerase_training import RuNNerbin
calc = RuNNerbin(directory="training_run")
calc.calculate() # runs the RuNNer.x training binary
results = calc.results # FitResults, weights, scaling data, ...
Documentation
Tutorials on training and workflow management with RuNNerbin:
https://runner.theochem2.rub.de/runnerase-docs/latest/
License
GPL-3.0-or-later. Part of the runnerase project.
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