AIMNet2

Models are compatible for use with aimnet2calc

Installation

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

Training examples

Quick-start training examples provided in train.md