A machine learning assisted exploration of C3N4 graphitic carbon nitride monolayers
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https://data.mendeley.com/datasets/9h9m8c34g9
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资源简介：
"AIMD-Train.cfg" and "AIMD-Train.xyz" are the complete dataset with 6705 configurations in the "cfg" and "xyz" formats, respectively. In the "cfg" format, the atomic types of 6 and 7, refer to C and N, respectively.
POSCAR are the stress-free monolayer in the VASP input format, for flat and buckled C3N4 monolayers.
POTCAR is the corresponding PBE/GGA potential required for the VASP calculations.
创建时间：
2024-05-23
