machine-learning-force-fields

Do ML force fields that get a crystal’s structure right also get its stiffness and thermal expansion right? A benchmark on 33 chip materials against experiment.

Awesome list of machine learning force fields with long-range interactions

Open machine-learning force field (MLFF) training datasets for pristine, defect-engineered, doped, and interfacial HOPG systems generated from first-principles Density Functional Theory (DFT) calculations.

Detect the onset of structural anomalies in MD and PIMD trajectories from machine-learned force fields