README
576c6315c7f1efficient_neuronet

README
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			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.

			Ammonia Borane:

			The follow information is reproduced from:

			"Weismiller, M.R.; van Duin, A.C.T.; Lee, J.;
			Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492"

			- QM data were generated describing the single and
			(if relevant) double and triple bond dissociation
			for all B/N/O/H combinations. These data were used
			to derive initial ReaxFF bond parameters, and all
			calculations were performed using DFT with the B3LYP
			functional and the Pople 6-311G** basis set.

			- The training set was then extended with QM data
			describing angular distortions in a set of small
			AB-related (AB = H3N-BH3) molecules. These data
			were used to derive the initial ReaxFF angular
			parameters.

			- The training set was extended with reaction barriers
			for key reaction steps such as H2 release
			from AB, dimerization of H2B-NH2 and reaction
			energies associated with H2 release from AB and with AB
			oxidation.