Mechanical properties of nanoporous graphenes: Transferability of graph machine-learned force fields compared to local and reactive potentials
收藏DataCite Commons2025-05-02 更新2025-05-17 收录
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https://data.mendeley.com/datasets/frpjrcjyxk/3
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资源简介：
"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.
提供机构：
Mendeley Data
创建时间：
2025-05-02
