[HTML][HTML] i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations

Y Litman, V Kapil, YMY Feldman, D Tisi… - The Journal of …, 2024 - pubs.aip.org
Atomic-scale simulations have progressed tremendously over the past decade, largely
thanks to the availability of machine-learning interatomic potentials. These potentials …