lammps/examples/reax/V_O_H9659cf67395befficient_neuronet
lammps/examples/reax/V_O_H
9659cf67395befficient_neuronet
V_O_H
V_O_H
README
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.
V/O
The follow information is reproduced from: "Chenoweth, K.; van Duin A.C.T.; Persson, P.; Cheng M.J.; Oxgaard, J.; Goddard W.A. J. Phys. Chem. C, 2008, 112, 14645-14654." - The ReaxFF force field parameters have been fit to a large quantum mechanics (QM) training set containing over 700 structures and energetics related to bond dissociations, angle and dihedral distortions, and reactions between hydrocarbons and vanadium oxide clusters. In addition, the training set contains charge distributions for small vanadium oxide clusters and the stabilities of condensed-phase systems including V2O5, VO2, and V2O3 in addition to metallic V (V0).
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