Advance/NeuralMD Pro software full crack download This is a software from AdvanceSoft for molecular dynamics calculations based on Neural Network Potential. Create a molecular force field using the results of first-principle calculations exported by Quantum ESPRESSO and NanoLabo as training data. Using this force field, molecular dynamics calculations are implemented in LAMMPS.
In density functional theory calculations, the Single Atom Neural Network Potential (SANNP)
algorithm is available, which outputs the energy of each atom directly as training data. with small electrical polarization, the convergence of the learning process is better than that of High Dimensional Neural Network Potential (HDNNP), which uses the total energy as training data.
It can also be used in conjunction with MPI parallelism to support machines with multiple GPUs and/or multiple machine nodes with GPUs. It is designed to keep both GPU and CPU utilization high at
all times by launching two to four MPI processes per GPU device. High computation cost symmetry
function and force calculations are GPUized.
Neural Network Potential Features
Advance/NeuralMD Pro software details: