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