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pro vyhledávání: '"McIntyre, Ryker"'
Neural network (NN) model chemistries (MCs) promise to facilitate the accurate exploration of chemical space and simulation of large reactive systems. One important path to improving these models is to add layers of physical detail, especially long-r
Externí odkaz:
http://arxiv.org/abs/1712.07240
Traditional force-fields cannot model chemical reactivity, and suffer from low generality without re-fitting. Neural network potentials promise to address these problems, offering energies and forces with near ab-initio accuracy at low cost. However
Externí odkaz:
http://arxiv.org/abs/1711.06385
Publikováno v:
Journal of Chemical Physics; 6/25/2018, Vol. 148 Issue 24, pN.PAG-N.PAG, 9p, 9 Graphs
