Browsing Computational File Repository by Author "kamal.choudhary@nist.gov"
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Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface
Choudhary, Kamal; Congo, Faical; Becker, Chandler; Tavazza, FrancescaClassical 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 ...