Workflow from Scientific Research

The AL loop is an automated, iterative and efficient approach to develop a MLIP. AL generates a training dataset consisting of quantum calculations for only the high-uncertainty structures, as identified based on an ensemble of MLIPs. Structures relevant to condensed-phase reactive chemistry are sampled using NR simulations. The initial system is built by random configurations of small molecules consisting of the elements C, H, N, and O. Dynamic simulations are performed using the current MLIP with extreme fluctuations in temperature and volume to induce chemical reactions. To test the generality of the resulting model, the final MLIP is then applied to several case studies that were not directly targeted during training.

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