Use of a MLFF force field
I am in the midst of generating several MLFF for different materials and I am curious as to the best way to utilize these FF for simulating the structure of a solid upon cooling from a melt. In particular, I wonder about the wisdom of using only the force field without including the possibility of any ab-initio calculations. Is it possible to use Bayesian error to induce a ab-initio calculation when using the FF in a non-training mode. In particular, I mean the "threshold" status as indicated in the ML_LOGFILE (e.g. not learning, but occasionally doing a ab-initio calculation to improve the accuracy of the result. What is suggested?