gian-michele/meltBR

General Information

Training dataset for the ML-GLE framework containing 11 coarse-grained simulations of a Butadiene Rubber polymer melt from 300K to 400K. Files are in .pt torch format, each containing a tensor constituted in this way:

[NSTEPS, NPOLYMERS, NBEADS, 3]

NSTEPS=1000, NPOLYMERS=100, NBEADS=100,

Simulation

Each simulation has been performed at a timestep of 50fms, and snapshot sampled each 2k steps(100ps), for a total length of 10 microseconds, meaning 100k steps. The dataset contains the real space trajectories for 1000 steps.