Naming conventions:
*_NS: general cluster searches (C4-C200) with no symmetry constraints (C1 structures only)
*_HS: general cluster searches (C4-C200) with higher symmetry constraints (C2-Ih structures, including 2-24 symmetry operations)
*_C60: C60-only cluster searches
GAP20_C240: C240-only cluster searches using GAP20 potential
GAP20_Larger-Clusters: Larger cluster (C200-C720) searches using GAP20
DFT/Potential References:
DFT/GGA-PBE: G. Kresse and J. Hafner. Ab initio molecular dynamics for liquid metals. Phys. Rev. B, 47:558{561, 1993. doi: 10.1103/PhysRevB.47.558.; John P. Perdew, Kieron Burke, and Matthias Ernzerhof. Generalized gradient approximation made simple. Phys. Rev. Lett., 77:3865{3868, 1996. doi: 10.1103/PhysRevLett.77.3865.
AIREBO: Steven J Stuart, Alan B Tutein, and Judith A Harrison. A reactive potential for hydrocarbons with intermolecular interactions. J. Chem. Phys., 112(14):6472{6486, 2000. doi:10.1063/1.481208.
EDIP: N. A. Marks. Generalizing the environment-dependent interaction potential for carbon. Phys. Rev. B, 63(3):035401, 2000. doi:10.1103/PhysRevB.63.035401.
GAP20: Patrick Rowe, Volker L. Deringer, Piero Gasparotto, Gabor Csanyi, and Angelos Michaelides. An accurate and transferable machine learning potential for carbon. Jour- nal of Chemical Physics, 153(3), 2020. ISSN 10897690. doi:10.1063/5.0005084.
LCBOP-I: H Los and A Fasolino. Intrinsic long-range bond-order potential for carbon: Performance in Monte Carlo simulations of graphitization. Phys. Rev. B, 68(2):24107, 2003. doi:10.1103/PhysRevB.68.024107.
ReaxFF: S G Srinivasan, A C T van Duin, and P Ganesh. Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene. J. Phys. Chem. A, 119(4):571{580, 2015. doi: 10.1021/jp510274e.
REBO-II: D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott. A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons. J. Phys.: Condens. Matter, 14 (4):783{802, 2002. doi:10.1088/0953-8984/14/
TERSOFF: J. Terso. Empirical interatomic potential for carbon, with applications to amorphous carbon. Phys. Rev. Lett., 61 (25):2879{2882, 1988. doi:10.1103/PhysRevLett.61.2879.