GAP interatomic potential for amorphous carbon

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 are available in the following publication:

Structure and Pore Size Distribution in Nanoporous Carbon
Yanzhou Wang, Zheyong Fan, Ping Qian, Tapio Ala-Nissila, and Miguel A. Caro
Chem. Mater. 34, 617 (2022)

References

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11. TurboGAP: http://turbogap.fi