colabfit/MatPES-PBE-2025.2

MatPES（材料势能面）是由材料虚拟实验室和材料项目合作开发的基础PES数据集。v2025.2 PBE版本包含433,189个结构，这些结构是通过DIRECT方法从300 K NpT分子动力学模拟中采样的，模拟的种子来自材料项目条目。静态DFT计算使用VASP进行，采用PBE泛函和MatPESStaticSet收敛设置，优化了能量、力和应力计算。v2025.2移除了v2025.1中存在的一小部分重复结构，原始文件还增加了每原子的Bader电荷和Bader磁矩。该数据集的先前版本（MatPES-PBE-2025.1）可从ColabFit获取。还有一个使用r2SCAN泛函计算的配套数据集（MatPES-R2SCAN-2025.2）。

MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Virtual Lab and the Materials Project. The v2025.2 PBE release contains 433,189 structures sampled via the DIRECT method from 300 K NpT molecular dynamics simulations seeded from Materials Project entries. Static DFT calculations were performed using VASP with the PBE functional and MatPESStaticSet convergence settings optimized for energy, force, and stress calculations. v2025.2 removes a small number of duplicated structures present in v2025.1, and the original files add Bader charges and Bader magnetic moments per atom. The previous version of this dataset (MatPES-PBE-2025.1) is available from ColabFit. There is a companion dataset calculated with the r2SCAN functional (MatPES-R2SCAN-2025.2).