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Fluorographene

README
data.FC
dumpnpt.xyz
ffield.reax.FC
in.FC
log.FC

README

Disclaimer: Using these force fields for systems they have not been explicitly trained against may produce unrealistic results. Please see the README file in each subdirectory for more detailed information.

F/C/H

     The follow information is reproduced from:

     "C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan, M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters Phys. Rev. B 87, 104114 (2013)."

     - The ReaxFF force field parameters have been fit 
     to a large quantum mechanics (QM) training set containing 
     monolayer of fluorographene at various temperature.
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