The benchmark of LiTEN

This directory contains the raw and processed data for benchmarking the LiTEN model on training and testing tasks. Please note that in the rmd17 and md22 datasets, the energies stored in the .pt files are in kcal/mol, and the forces are in kcal/(mol·Å). However, during training and testing, the printed loss values are converted to meV and meV/Å, respectively. For the Chignolin dataset, the .pt files also use kcal/mol for energies and kcal/(mol·Å) for forces. During its training, the units are kept consistent and no conversion is applied.本目录包含用于在训练与测试任务中对LiTEN模型开展基准评测的原始数据与预处理数据。请注意，在rmd17与md22数据集中，.pt文件中存储的能量单位为kcal/mol，受力单位为kcal/(mol·Å)；但在模型训练与测试阶段，输出的损失值会分别转换为毫电子伏特（meV）与毫电子伏特/埃（meV/Å）。 针对Chignolin数据集，其.pt文件同样以kcal/mol作为能量单位、以kcal/(mol·Å)作为受力单位。在该数据集的训练过程中，单位保持统一，未执行任何单位转换。