2026-10-11T04:45:14Z https://www.scidb.cn/oai

10.57760/sciencedb.j00124.00266 2026-03-04T10:37:50Z

2026-03-04 Atomic Statistics and Mean Atomic Energy Dataset for Screened 2D Materials from C2DB doi:10.57760/sciencedb.j00124.00266 en This dataset was constructed based on the latest version of the C2DB database. The original two-dimensional materials were subjected to multiple screening criteria, including structural stability, thermodynamic stability, and non-magnetic constraints, to obtain a candidate material set that meets the research requirements.Subsequently, Python scripts were employed to batch-parse the screened structural files, count the total number of atoms in the unit cell of each material, and calculate the mean atomic energy (mean_energy) for each material based on the corresponding total energy data.The dataset is stored in Excel format. In the file:The first column represents the unique structure identifier (uid) of each material in the C2DB database;The remaining columns contain the statistical results and the calculated mean atomic energy (mean_energy), along with related data.This dataset can be used for stability analysis of two-dimensional materials, energy normalization modeling, and machine learning model training and validation. Two-dimensional materials; C2DB; energy; machine learning 罗树林 Muhammad Faizan 吴桂选 PUBLIC https://creativecommons.org/publicdomain/zero/1.0/ dataset Science Data Bank