Download Advance/NeuralMD Pro 1.9 Molecular dynamics software
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
- Faster than first-principles calculations and Higher precision than existing molecular
dynamics calculations - Capable of handling systems with no existing force field, such as unknown materials and
unknown added elements - Achieve systematic simulations without relying on researchers’ intuition or experience
- Single Atom Neural Network Potential
- Neural Network Potential
- Enhanced force field using the Metropolis method
- Operation from Advance/NanoLabo
- Self-learning Hybrid Monte Carlo method
Advance/NeuralMD Pro software details:
- Supported operating systems: Windows 10/11 x64
- File size: 125 MB + 480 MB
- Crack: full crack
- License: single user for one PC
