Stocker, Sina Theory, Fritz Haber Institute, Max Planck Society;
Margraf, Johannes Theory, Fritz Haber Institute, Max Planck Society;
how-robust-are-modern-graph-neural-network-potentials-in-long-and-hot-molecular-dynamics-simulations.pdf (Any fulltext), 3MB
Stocker_2022_Mach._Learn. _Sci._Technol._3_045010.pdf (Publisher version), 4MB
Stocker, S., Gasteiger, J., Becker, F., Günnemann, S., & Margraf, J. (2022). How robust are modern graph neural network potentials in long and hot molecular dynamics simulations? Machine Learning: Science and Technology, 3(4): 045010. doi:10.26434/chemrxiv-2022-mc4gb.
