Models are compatible for use with aimnet2calc
Create conda environment
conda create -n aimnet2 python=3.11
conda activate aimnet
Install PyTorch with a proper CUDA version according to instructions at pytorch.org. E.g.
conda install pytorch pytorch-cuda=12.4 -c pytorch -c nvidia
Install other dependencies.
conda install -c conda-forge -c pytorch -c nvidia -f requirements.txt
Finally, install using setuptools.
python setup.py install
Quick-start training examples provided in train.md