Mechanical properties of nanoporous graphenes: Transferability of graph machine-learned force fields compared to local and reactive potentials
Description
"All-PBE+MBD-Stress-Strain.txt" provides the DFT results for the stress [N/m]-strain relations of the 17 considered systems. "Train-Data.zip" contains the complete AIMD dataset in "cfg" and "xyz" formats. In the "cfg" format, the atomic types 1, 6, 7, and 8 refer to H, C, N, and O, respectively. "ForceFields.zip" includes the trained SO3krates and MTP general models as well as the ReaxFF potential in the LAMMPS format. In the "MTP.pot", types 1, 6, and 8 refer to H, C, and O, respectively. "POSCARs-EnergyMinimized.zip" contains energy-minimized structures in VASP POSCAR format. "POSCARs-Ruptured.zip includes ruptured structures in the VASP POSCAR format. "VASP-AIMD.zip" contains the VASP input files for a sample of AIMD calculations. "VASP-GeometryOptimization.zip" contains VASP input files for a geometry optimization step of a trained system.