Mechanical properties of nanoporous graphenes: Transferability of graph machine-learned force fields compared to local and reactive potentials

Published: 2 May 2025| Version 3 | DOI: 10.17632/frpjrcjyxk.3
Contributors:
Adil Kabylda, Bohayra Mortazavi

Description

"so3krates_afm_model.zip" contains the relevant data and installation guide for the SO3krates model used in this work. "All-PBE+MBD-Stress-Strain.txt" provides the DFT results for the stress [N/m]-strain relations of the 14 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.

Files

Institutions

  • Leibniz Universitat Hannover Gottfried Wilhelm Leibniz Bibliothek
  • Universite du Luxembourg - Campus du Limpertsberg

Categories

First Principle Simulation

Licence