Published February 11, 2023 | Version 1.0
Dataset Open

GAP general purpose interatomic potential for iron

Creators

  • 1. Aalto University

Description

A general purpose Gaussian Approximation Potential (GAP) [1,2] for iron. The training database has been computed at the PBE level of theory [3] using the VASP code [4-7]. Fitting of the potentials was done using QUIP/GAP [1,2,8].

The potential uses 2-body (distance_2b), 3-body (angle_3b) and SOAP (soap_turbo) [9,10] descriptors, as implemented in the TurboGAP code [11].

All files necessary to use the potential QUIP/GAP (compiled with the TurboGAP libraries) are in QUIP_files.tar.gz, all files to use with TurboGAP in TurboGAP_files.tar.gz. The database used to train the potential is in training_database.tar.gz.

More details can be found in this publication:

Searching for iron nanoparticles with a general-purpose Gaussian approximation potential

Richard Jana, Miguel A. Caro

https://doi.org/10.1103/PhysRevB.107.245421

The authors are grateful to the Academy of Finland for financial support under projects #321713 (R. J. & M.A. C.) and #330488 (M.A. C.), and CSC -- IT Center for Science as well as Aalto University's Science-IT Project for computational resources.

Files

Files (18.0 MB)

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md5:38e8ffb416001e1da74e0cde1cf3894a
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md5:b82d65475d7765795d25bfb30ac171dc
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md5:c1b746f9e57ea5680e05c45954ab50a9
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Additional details

Funding

Next-generation interatomic potentials to simulate new cellulose-based materials (NEXTCELL) 330488
Academy of Finland
Towards accurate computational experimentation (COMPEX): machine-learning-driven simulation of nanocarbon synthesis 321713
Academy of Finland

References

  • [1] A.P. Bartók, M.C. Payne, R. Kondor, and G. Csányi. Phys. Rev. Lett. 104, 136403 (2010)
  • [2] A.P. Bartók and G. Csányi, "Gaussian approximation potentials: A brief tutorial introduction," Int. J. Quantum Chem. 115, 1051 (2015)
  • [3] J.P. Perdew, K. Burke, and M. Ernzerhof. Phys Rev. Lett. 77, 3865 (1996)
  • [4] G. Kresse and J. Hafner, Physical Review B 47, 558–561 (1993)
  • [5] G. Kresse and J. Furthmüller, Computational Materials Science 6, 15–50 (1996)
  • [6] G Kresse and J Furthmüller, Physical Review B 54, 11 169 (1996)
  • [7] VASP: http://vasp.at
  • [8] LibAtoms: https://libatoms.github.io
  • [9] A.P. Bartók, R. Kondor, and G. Csányi. Phys. Rev. B 87, 184115 (2013)
  • [10] M.A. Caro. Phys. Rev. B 100, 024112 (2019)
  • [11] TurboGAP: http://turbogap.fi