The MD trajectory data used in the paper can be downloaded from the following repository.
https://archive.materialscloud.org/2019.0017
It contains the MD trajectories of three material systems, which are in a format that can be directly inputted to preprocess.py.
- Toy system of a Li atom in a face-centered cubic lattice of sulfur atoms.
- Solid-liquid interface of a Si-Au binary system.
- Polymer electrolyte of Li-ion battery made of PEO/LiTFSI.
It also contains the preprocessed data of the toy system, which have been split into three parts for training, validation, and testing. These files can be directly inputted to main.py.