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.