radial_distribution_function.py generates a reference atom's probability and radial distribution functions for a periodic ab initio molecular dynamics simulation. The code can be manipulated to give ...

DiG can be trained using different types of data or information. For example, DiG can use energy functions of molecular systems to guide transformation, and it can also use simulated structure data, ...

The velocity distribution functions of particles in one- and three-dimensional harmonic solids are investigated through molecular dynamics simulations. It is shown that, as in the case of dense fluids ...

a couple of sharp distribution maxima at Å and Å, which is equivalent to Å and Å. This is a consequence of retention of well-defined ice Ic crystal structure. On the other hand, the distribution ...

Water dynamics is essential to biochemical processes by mediating all such reactions, including biomolecular degeneration in solutions. To disentangle the molecular-scale distribution of water ...