README
a23a2407a716efficient_neuronet

README
View Options

			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.

			Zn/O/H:

			The follow information is reproduced from:

			"Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K.
			Surface Science 2008, 602, 1020-1031."

			"Raymand, D.; van Duin, A. C. T.; Spangberg, D.;
			Goddard, W. A.; Hermansson, K. Surface Science
			2010, 604, 9-10, 741-752."

			- Based on QM calculations for Zn(s), ZnO(s),
			and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2],
			ReaxFF parameters were generated for Zn-O and
			Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O,
			O-Zn-Zn and Zn-O-H valence angle energies.

			- QM calculations were performed for the four
			crystal polymorphs of the wurtzite, zincblende,
			rocksalt and caesium chloride structures
			(the structures are also referred to as h-ZnS,
			c-ZnS, NaCl and CsCl, respectively).