The notebook to implement active learning process, dynamic simulations and transferability testing using the neural network reactive force fields (NNRF) for CHNO system. It provides multiple versions for the thermal decomposition and shock dynamics in large scale for HE materials such as RDX, HMX, NM, TNT, TATB, CL20, PETN.

Researchers should cite this work as follows:

• Pilsun Yoo, Saaketh Desai, Michael N Sakano, Peilin Liao, Alejandro Strachan (2021), "Test Tool for Neural Network Reactive Force Field for CHNO systems," https://nanohub.org/resources/nnrf. (DOI: 10.21981/QRKA-Q591).

  BibTex | EndNote

1. CHNO-based chemical systems
2. Jupyter notebooks
3. LAMMPS
4. materials science
5. neural network reactive force field (NNRF)
6. neural networks
7. rdx
8. reactive force field