Development of a Machine Learning Potential to Study Structure and Thermodynamics of Nickel Nanoclusters

Gaussian Approximation Potential (GAP) model files for Nickel (Ni) nanoclusters, along with a script for minimizing a Ni cluster using the LAMMPS package. The relevant dataset used for training, testing, and validation is also included.本数据集包含用于镍（Ni）纳米团簇的高斯近似势（Gaussian Approximation Potential，GAP）模型文件，配套提供了使用LAMMPS软件包对镍团簇进行能量最小化的脚本，同时还涵盖了用于模型训练、测试与验证的相关数据集。