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Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization
The Materials Genome Initiative seeks to significantly decrease the cost and time of development of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While ...
Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface
Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of ...