Advance/NeuralMD is molecular dynamics calculation software based on Neural Network Potential. It creates a molecular force field using the results of first-principles calculations from Quantum ESPRESSO as training data. This force field is then utilized to perform molecular dynamics calculations in LAMMPS.

Interfaces in Advance/NanoLabo

Training data for Advance/NeuralMD can be generated within the Advance/NanoLabo interface.

Screen of creating the teacher data for Advance/NeuralMD