Fig. 1: H2 molecules in the machine-learning-accelerated molecular dynamics (MLFF-MD) simulations.
From: Molecular hydrogen in the N-doped LuH3 system as a possible path to superconductivity
a Formation of H2 molecules at low temperature; the circles indicate the number of H-H pairs found at every time step below a threshold distance of 1 Å; the effective temperature is indicated as background color gradient (no external pressure p was applied, temperature ranging from 0 to 42 K, see Supplementary Fig. 1 for higher values up to 400 K). b MLFF-MD run at T = 300 K and p = 0; the red and blue lines represent the running average (calculated over 100 fs) of the number of H2 molecules (as defined in a) and the number of H-N bonds (with a distance < 1.3 Å). The background areas in gold color (with the label 'M' in the larger ones) indicate the metallic regimes. c Snapshot of the MLFF-MD showing the disordered phase with H-H and N-H bonds.
