This movie shows a 5ns MD simulation of hot vapor of C2 particles at 2500K. Simulation of ~4000 atoms under PBC and cell size of 60A. Time step 0.2 fs.
Original Method: Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg. ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost. Chemical Science, 2017, DOI: 10.1039/C6SC05720A. [ Ссылка ]
Public python implementation with ASE package: [ Ссылка ]
