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KLIFF: A framework to develop physics-based and machine learning interatomic potentials

https://doi.org/10.1016/j.cpc.2021.108218

Wen, Mingjian ; Afshar, Yaser ; Elliott, Ryan S. ; Tadmor, Ellad B. ( March 2022 , Computer Physics Communications)

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CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems

https://doi.org/10.1021/acs.jctc.1c00996

Choi, Yeol Kyo ; Kern, Nathan R. ; Kim, Seonghan ; Kanhaiya, Krishan ; Afshar, Yaser ; Jeon, Sun Hee ; Jo, Sunhwan ; Brooks, Bernard R. ; Lee, Jumin ; Tadmor, Ellad B. ; et al ( January 2022 , Journal of Chemical Theory and Computation)

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