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NICE

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NICE

NICE is a package for determining solving simultaneous equilibria problems with networks of complex chemical reactions. The name comes because the main approach is Net-event kinetic Monte Carlo, applied to fill in an ICE (Initial, Charge, Equilibrium) table.

The scope of NICE also supports direct solution of the nonlinear equations associated with simultaneous equilibria and (normal) kinetic Monte Carlo. While some innovations are present in the net-event kinetic Monte Carlo code, the intention of NICE is to support studies of relatively complicated but small systems: sophisticated parallelization techniques that would be needed to treat very large-scale problems are not included.