Skip to content
No description, website, or topics provided.
Branch: master
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
10_atomic_energy
1_monomers
2_RDX_thermal_Gen1_X
3_Diss
4_PETN_Gen2_X
5_Species_Gen1_X
6_Hugoniot_Gen2_3
7_RDX_reaxFF
8_EOS
9_SPX
README.md
ffield
ffield_2014
ffield_2014_ZeroF

README.md

NNRF Gen2.3 training data

The training data files for NNRF Gen2.3 (include all data from Gen1.1 ~ Gen1.9 to Gen2.3).

Individual file is different geometry in the format of n2p2 data file.
Please check the input data format of n2p2 (https://compphysvienna.github.io/n2p2/Topics/cfg_file.html).

The energy and forces of data files are corresponding to E(PBE-D2) - E(ReaxFF VC) and F(PBE-D2) - F(ReaxFF VC).

In the training of the NNRF, NNRF was designed to learn and predict this difference.
In the evaluation of the NNRF with trained parameters, NNRF + ReaxFF VC will be corresponding to PBE-D2 (Ground truth).

You can’t perform that action at this time.