Climbing Length Scales

To predict certain properties, it is necessary to interrogate models with large numbers of atoms, or that involve a large amount of configurational complexity. MedeA provides two modules to confront these challenges. The UNCLE module employs Cluster Expansion to analyze VASP simulations on small models and expands access to materials and properties at the meso and micro scales. The Forcefield Optimizer (FFO) intelligently optimizes the parameters of a forcefield to be used in a subsequent LAMMPS simulation, by fitting to the results of small models simulated with VASP. Further information on both of these modules is available by selecting the links below: