Nature

FALCON: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulations

A simple input example is given below. Note however, that much more parameters can be used to control the FALCON OTF calculator and the ML model. The structures for the initial training of the ML ...
Nature

Setting the standard for machine learning in phase field prediction: a benchmark dataset and baseline metrics

Phase field models are an important mesoscale method that serves as a bridge between the atomic scale and the macroscale, used for modeling complex phenomena at the microstructure level. Machine ...