ANI-1xnr workflow (IMAGE)
Caption
In this workflow, nanoreactor simulations automatically sample reactive chemical space without relying on human intuition. The nanoreactor is a special class of atomistic simulations in which chemical reactions are induced by colliding molecules at high velocities. Active learning utilizes the machine learning potential, ANI-1xnr, to drive the nanoreactor dynamics and sub-select structures with high uncertainties. Case studies such as carbon phase transitions of carbon and methane combustion test the generality of the resulting model, ANI-1xnr.
Credit
Los Alamos National Laboratory
Usage Restrictions
No restrictions.
License
Public Domain