Data for "Using Structure to Evaluate the Accuracy and Transferability of Machine Learning Potentials of Biomolecules" paper

This is the dataset for the paper "Using Structure to Evaluate the Accuracy and Transferability of Machine Learning Potentials of Biomolecules". The compressed file contains data (300K temperature and 300-800K temperature) to train MLPs for all the systems mentioned in the manuscript.本数据集配套论文《利用结构信息评估生物分子机器学习势函数的精度与可迁移性》。本次发布的压缩包包含300K与300-800K两类温度条件下的数据集，可用于训练论文手稿中提及的所有体系对应的机器学习势函数（Machine Learning Potentials，MLPs）。