Method and device for simulating atomic dynamics

A device to simulate atomic dynamics, the device comprising:

• a memory, and a processor configured to:
• set initial positions for a plurality of specific atoms in a specific scene;
• calculate, based on the initial positions, positions of the plurality of specific atoms at each time in a first time series in the specific scene to represent real positions by utilizing a software tool known as LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) configured with respect to the specific scene;
• calculate, based on the initial positions, positions of the plurality of specific atoms at the same time in the first time series in the specific scene to represent predicted positions by utilizing a generative adversarial network (GAN);
• train a configuration of the GAN based on the real positions and the predicted positions at the same time;
• set initial positions for a plurality of atoms to be simulated in a scene;
• calculate positions of the plurality of atoms simulated in the scene at each time in a second time series by utilizing the trained GAN;
• determine movement information of the plurality of atoms simulated by analyzing the positions of the plurality of atoms to be simulated at each time in the second time series;
• and
• determine properties of a substance made up of the plurality of atoms simulated based on the movement information.