Advance / NeuralMD is a molecular dynamics calculation software based on Neural Network Potential. A molecular force field is created using the results of first-principles calculations executed by Quantum ESPRESSO as training data. This force field is used to perform molecular dynamics calculations on LAMMPS.

Interfaces in Advance/NanoLabo

Teacher data for Advance/NeuralMD can be created in the Advance/NanoLabo screen.

Screen of creating the teacher data for Advance/NeuralMD