Published April 4, 2024 | Version v1
Dataset Open

GAP interatomic potential for C- and H-based systems

Creators

  • 1. ROR icon Aalto University

Description

 

This is a general-purpose Gaussian approximation potential (GAP [1]) for carbon and hydrogen based materials (CH). The potential is capabe of simulating various materials and molecules composed of C and H elements. The interatomic potential  has been fitted with QUIP/GAP [1,2]  using an extensive dataset of different configurations  at the PBE level of theory [3] using the VASP code [4,5]. The dataset contains following structures :

  • Dimers of carbon and hydrogen
  • Trimers
  • CH containing "soup" structures generated during iterative training
  • QM9[6] molecules augmented to C and H containing molecules only
  • Interactive molecules generated using active learning
  • a-C dataset from [7]
  • Bulk and surface carbon structures
  • CH structures geneated using high pressure 

This potential includes  van der Waals (vdW) corrections at the Tkatchenko-Scheffler (TS) level of theory [8] via a machine learning based local parametrization of dispersion interactions [9]. 

Files

gap_files.zip

Files (66.9 MB)

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Additional details

References

  • 1. A.P. Bartók, M.C. Payne, R. Kondor, and G. Csányi. Phys. Rev. Lett. 104, 136403 (2010).
  • 2. LibAtoms: https://libatoms.github.io
  • 3. J.P. Perdew, K. Burke, and M. Ernzerhof. Phys Rev. Lett. 77, 3865 (1996).
  • 4. VASP: http://vasp.at
  • 5. G. Kresse and J. Furthmüller. Phys. Rev. B 54, 11169 (1996).
  • 6. Ramakrishnan, R., Dral, P., Rupp, M. et al.. Scientific Data 1 (2014).
  • 7. V.L. Deringer and G. Csányi. Phys. Rev. B 95, 094203 (2017).
  • 8. A. Tkatchenko and M. Scheffler. Phys. Rev. Lett. 102, 073005 (2009).
  • 9. H. Muhli, X. Chen, A. P. Bartók, P. Hernández-León, G. Csányi, T. Ala-Nissila, M. A. Caro. Phys. Rev. B 104, 054106 (2021)