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ffield: the parameter file from machine learning reax.lib the parameter file converted from ffield for usage with GULP
*.gen file is final MD result from siesta or ReaxFF-(GULP), and can be visilized by ASE(command ase gui *.gen)
HBondCage.gif shows a molecular dynamics simulations results with ReaxFF (paramters from machine learning) at temperature of 50 K, which equivalent to a geomentry optimization but using a simulated annealing algorithm.
the following package need to be installed
Install this package just run commond in shell "python setup install --user"
An example usage can be found in director I-ReaxFF/example
Intelligent-ReaxFF: Evaluating the reactive force field parameters with machine learning, Computational Materials Science 172 (2020) 109393