Training scripts and input data sets: Transferable Interatomic Potential for ...

Here, we provide FitSNAP and DAKOTA input scripts and DFT-MD training data sets used for the generation of transferable SNAP ML-IAP for aluminum.本研究提供了用于生成适用于铝的可迁移SNAP机器学习原子间势（SNAP ML-IAP）所需的FitSNAP、达科塔（DAKOTA）输入脚本，以及密度泛函理论分子动力学（DFT-MD）训练数据集。