the following package need to be installed
Install this package after download this package and run commond in shell python setup install --user
.
Alternatively, this package can be install without download the package through pip
pip install --user irff
.
Feng Guo et.al., Intelligent-ReaxFF: Evaluating the reactive force field parameters with machine learning, Computational Materials Science 172, 109393, 2020.
Feng Guo et.al., ReaxFF-MPNN machine learning potential: a combination of reactive force field and message passing neural networks,Physical Chemistry Chemical Physics, 23, 19457-19464, 2021.
Feng Guo et.al., ReaxFF-nn: A Reactive Machine Learning Potential in GULP and the Applications in the Thermal Conductivity Calculation of Carbon Nanostructures (Submitted)
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