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.

• Manual ： https://neuralmd-doc.readthedocs.io/en/latest/
• Analysis cases　 ： http://case.advancesoft.jp/NeuralMD/index.html
• Force-Field Database　 ： https://www.nanolabo.advancesoft.jp/forcefield/

Interfaces in Advance/NanoLabo

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