CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling

CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling Abstract Large-scale simulations with complex electron interactions remain one of the greatest challenges for atomistic modelling. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are es...