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  • Katherine Hollingsworth

MedeA 2.17 released

Materials Design, Inc. announces the release of MedeA version 2.17. MedeA enables researchers and engineers to work efficiently with atomistic and electronic simulation methods, solving materials research and development problems with accurate computed properties.

The MedeA 2.17 release provides an interactive ForcefieldOptimizer capability which for the first time allows MedeA users to directly link first-principles VASP calculations to forcefield based LAMMPS molecular dynamics calculations. For VASP users, the ForcefieldOptimizer significantly extends the length and timescales that can be simulated. For LAMMPS users, the ForcefieldOptimizer provides for the refinement and validation of the forcefields which govern simulation accuracy. The ForcefieldOptimizer uses first-principles based molecular dynamics trajectories to sample the energy hyper-surface of a given system and a combination of genetic and gradient based optimization methods to refine forcefield parameters. The interactive user interface allows complete control of the terms to be refined and the weights applied to input data, allowing the user the focus on describing the underlying physics of a given situation for large scale forcefield simulation.

'The ForcefieldOptimizer provides a direct and reliable bridge between quantum mechanical and forcefield simulation length and time scales', said Erich Wimmer, Chief Scientific Officer and Chairman of the Board at Materials Design, Inc. 'This is an innovative, multiscale enabling development and we have already seen a number of published studies that have validated this capability. Now our customers will be able to use the ForcefieldOptimizer to refine their own forcefield parameters, based on first-principles VASP calculations, opening a wide variety of opportunities for simulating large systems with improved accuracy and realism.'

In addition to the ForcefieldOptimizer, MedeA 2.17 provides a range of substantial enhancements to the MedeA infrastructure, including improved graphical performance and refinements to the Cluster Expansion capability, UNCLE, first released in 2014. UNCLE allows users to perform Monte Carlo simulations on huge ensembles of atoms based on a Cluster Expansion, which is derived from a relatively small set of first-principles calculations, thus projecting the accuracy and predictive power of VASP onto very large simulation systems.

'The MedeA 2.17 extends simulation length and times scales not only through the ForcefieldOptimizer but also in the latest round of UNCLE (Cluster Expansion) features.' continued Erich Wimmer, 'Combined with MedeA's unrivaled ability to apply computational resources to simulation, this is an exceptionally exciting release for atomistic and electronic property simulation'.

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