| Official site | https://simple-nn-v2.readthedocs.io/en/latest/ |
|---|---|
| Openness | ★★★ |
| Manual | https://simple-nn-v2.readthedocs.io/en/latest/quick_tutorial/quick_tutorial.html |
| Download | https://simple-nn-v2.readthedocs.io/en/latest/install.html |
| License |
GPL v3 |
| Availability |
– Python 3.6-3.9 – PyTorch 1.5.0-1.10.1 – LAMMPS 23Jun2022- |
| Related Papers |
K. Lee, D. Yoo, W. Jeong, S. Han, “SIMPLE-NN: An efficient package for training and<span> executing neural-network interatomic potentials” [Computer Physics Communications (2019)] |
| Related Sites |
MateriApps: https://ma.issp.u-tokyo.ac.jp/app/5854 |
SIMPLE-NN
SIMPLE-NN is a software package to implement Behler-Parinello neural network potentials. Potentials can be trained from structure and energy/interatomic forces/stress data, and molecular dynamics calculations using LAMMPS can also be performed using learned potentials. A prediction of uncertainty measure can also be calculated simultaneously.
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