CLaS/DPA3-shift_current

Shift Current Prediction (DPA3-based)

This model is based on the DPA3 architecture for predicting shift current in materials.

Dependency

Install DeepMD:

pip install deepmd-kit

Usage

dp --pt test \
   -m model.weights.pt \
   -f [INPUT_FILE] \
   -n 0 \
   -d [OUTPUT_FILE]

[INPUT_FILE] is the input file (follow the format of deepmd) and [OUTPUT_FILE] is the output result.