The AIMD dataset generated from a melt-quench ab initio molecular dynamics (AIMD) protocol for Hafnium dioxide (HfO2)

The dataset used in the paper is a simulation of a system of 4-body motion governed by a Hamiltonian model. The dataset contains 100,000 sets of positions in three dimensional...

The dataset used in Shiba et al. 2022, Botan: Bond targeting network for prediction of slow glassy dynamics by machine learning relative motion.

The dataset built by Bapst et al. in It is obtained from molecular dynamics simulations of an 80:20 Kob-Andersen mixture of N = 4096 particles in a three-dimensional box with...