Published January 3, 2023 | Version v1
Dataset Open

Gaussian Approximation Potential for C-doped Boron Nitride

Authors/Creators

  • 1. ICN2 and RMIT
  • 2. ICN2
  • 3. UT Dallas
  • 4. KAUST
  • 5. ICN2 and ICREA

Description

This is an GAP potential for amorphous boron nitride samples. It is trained based on datasets generated with ab-initio molecular dynamics and DFT. It can be used with pair_style quip command. 

Files

gap_2b3bsoap_2000_04.zip

Files (174.7 MB)

Name Size Download all
md5:6819b15d3a9a88c154f583934c9fa7b2
174.7 MB Preview Download