Gaussian approximation potential (GAP) for amorphous carbon [1]. It has been fitted with QUIP/GAP [1,2] by recomputing the a-C database of Deringer and Csányi [3] at the PBE+MBD level of theory [4,5] using the VASP code [6,7,8]. This potential uses 2-body (distance_2b) and 3-body (angle_3b) descriptors [3] plus SOAP-type descriptors (soap_turbo) [9,10], as implemented in the TurboGAP code [11]. The files can be used both with QUIP/GAP (compiled with the TurboGAP libraries) and TurboGAP. More details will follow in a scientific publication in due course (bibligraphical data will be added as it becomes available).


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V.L. Deringer and G. Csányi. Phys. Rev. B 95, 094203 (2017).
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A. Tkatchenko, R.A. Di Stasio, R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012).
G. Kresse and J. Furthmüller. Phys. Rev. B 54, 11169 (1996).
T. Bucko, S. Lebègue, T. Gould, and J.G. Ángyán, J. Phys.: Condens. Matter 28, 045201 (2016).
A.P. Bartók, R. Kondor, and G. Csányi. Phys. Rev. B 87, 184115 (2013).
M.A. Caro. Phys. Rev. B 100, 024112 (2019).
Date made available25 Aug 2020

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