Gaussian Approximation Potential for C-doped Boron Nitride

  • Onurcan Kaya (Creator)
  • Luigi Colombo (Creator)
  • Aleandro Antidormi (Creator)
  • Mario Lanza (Creator)
  • Stephan Roche (Creator)

Dataset

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.
Date made availableJan 3 2023
PublisherZenodo

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