Evaluation
To evaluate your MACE model on an XYZ file, run the eval_configs.py
:
python3 <mace_repo_dir>/mace/cli/eval_configs.py \
--configs="your_configs.xyz" \
--model="your_model.model" \
--output="./your_output.xyz"
To evaluate your MACE model on an XYZ file, run the eval_configs.py
:
python3 <mace_repo_dir>/mace/cli/eval_configs.py \
--configs="your_configs.xyz" \
--model="your_model.model" \
--output="./your_output.xyz"