A package to drive atomic calculations using machine learned models.
Machine Learning Calculations Driver (ML_Calc_Driver)
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 has been tested with python 3.7, but should work with older python 3 versions.
The documentation is available here.
To install the latest version available on PyPi:
pip install mlcalcdriver
To upgrade to last version:
pip install -U mlcalcdriver
git clone firstname.lastname@example.org:OMalenfantThuot/ML_Calc_Driver.git 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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