We developed an approach that integrates an evolutionary algorithm and ANN potentials for the sampling of complex structure spaces. As one example, we applied the methodology to amorphous LiSi alloys, prospective materials for the next generation of anode materials for lithium ion batteries.
We made use of a similar approach to investigate the local atomic structure of amorphous LiPON solid electrolytes for solid-state batteries.
V. Lacivita, N. Artrith, G. Ceder*, Chem. Mater., 30, 7077–7090 (2018) .