Fullerene structures, Pt absorbed on Graphene structures, and SmFe12 substituted structures with HOMO, LUMO, Total energy, Formation energy properties

Fullerene-MD: An in-house-developed computational material dataset for three well-known fullerene molecules, namely C₆₀ (I_h), C₇₀ (D_5h), and C₇₂ (D_6h). This dataset consists of the optimized and 3000 deformed structures derived from molecular dynamics simulations (1000 structures for each molecule), with their corresponding HOMO and LUMO energies obtained using DFT calculations similar to those used in the QM9 dataset [1].

Pt/graphene-MD: An in-house-developed computational material dataset for a system of a platinum atom adsorbed on a graphene flake terminated by hydrogen atoms [2]. This dataset comprises approximately 21,000 optimized and deformed structures derived by molecular dynamics simulations, wherein the adsorption energies are obtained using DFT calculations. Experiments are performed on this dataset to evaluate the predictive capability of the deformation energies of the structures.

SmFe₁₂-CD: This dataset is an in-house-developed computational material dataset containing the data of crystalline magnetic materials. It comprises the data of 3304 optimized structures of SmFe₁₂-based compounds, along with their corresponding formation energies ( E) as the target properties. The dataset was generated by introducing partial substitutions of Mo, Zn, Co, Cu, Ti, Al, and Ga into the iron sites of the original SmFe₁₂ structure, which exhibits notable magnetic properties. Subsequently, the structures were optimized, and their formation energies were assessed using DFT calculations. Further details regarding the DFT calculation method used to create this dataset can be found in a previous work [3].

The processing codes and trained models for these datasets can be access from this GitHub respiratory https://github.com/sinhvt3421/scannet-material. Please visit the GitHub for  more details.

[1] Sci Data 1, 140022 (2014); https://doi.org/10.1038/sdata.2014.22

[2] Phys. Rev. B 79, 115426 (2009); https://doi/10.1103/PhysRevB.79.115426

[3] MRS Bulletin 48, 31–44 (2023); https://doi.org/10.1557/s43577-022-00372-9