AIMD Trajectories

All data are trajectory files generated from ab initio molecular dynamics (AIMD) calculations using PWmat. AIMD_data contains trajectories of various molecules (including TTE, DMC, EC, EA, DME, EGDME, PF6, and FSI) at different temperatures. These trajectory files include atomic positions, total energy, and atomic forces, and can be directly used as training data for DBMLFF. For details on the DBMLFF code and tutorials, refer to https://github.com/Sj-ai-ikahgi/DBMLFF.git. <br><br>MOVEMENT_5LiFSI_10EA_15TTE is a trajectory file generated from 5 ps AIMD calculations at 500 K, with the XYZ format.