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A package to drive atomic calculations using machine learned models.

Project description

Machine Learning Calculations Driver (ML_Calc_Driver)

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ML_Calc_Driver is a driver to emulate DFT calculations using machine learned predictive models. To use this package, one needs an already trained model, that can predict energy or forces from an input atomic geometry. Supported systems depends on the model, this package should not be a limitation.

This package is tested with python 3.8 and 3.9.

Credit to mmoriniere for the MyBigDFT package which served as a foundation for this work. Some classes have been directly adapted from MyBigDFT.

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The documentation is available here.


From PyPi

To install the latest version available on PyPi:

pip install mlcalcdriver

To upgrade to last version:

pip install -U mlcalcdriver

From sources

git clone
cd ML_Calc_Driver
pip install .

To modify the sources, instead of pip install ., use

pip install -r requirements_dev.txt
pip install -e .

To use with SchetPack trained models (only supported models at the time)

pip install schnetpack

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