GAP interatomic potential for amorphous carbon

<strong>Gaussian approximation potential</strong> (GAP) for <strong>amorphous carbon</strong> [1]. It has been fitted with <strong>QUIP/GAP</strong> [1,2] by recomputing the <strong>a-C database of Deringer and Csányi</strong> [3] at the <strong>PBE+MBD</strong> level of theory [4,5] using the VASP code [6,7,8]. This potential uses <strong>2-body</strong> (distance_2b) and <strong>3-body</strong> (angle_3b) descriptors [3] plus <strong>SOAP-type descriptors</strong> (soap_turbo) [9,10], as implemented in the <strong>TurboGAP</strong> 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: <strong>Structure and Pore Size Distribution in Nanoporous Carbon</strong><br> Yanzhou Wang, Zheyong Fan, Ping Qian, Tapio Ala-Nissila, and Miguel A. Caro<br> Chem. Mater. 34, 617 (2022) <strong>References</strong> A.P. Bartók, M.C. Payne, R. Kondor, and G. Csányi. Phys. Rev. Lett. 104, 136403 (2010). LibAtoms: https://libatoms.github.io V.L. Deringer and G. Csányi. Phys. Rev. B 95, 094203 (2017). J.P. Perdew, K. Burke, and M. Ernzerhof. Phys Rev. Lett. 77, 3865 (1996). A. Tkatchenko, R.A. Di Stasio, R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012). VASP: http://vasp.at 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). TurboGAP: http://turbogap.fi