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

Quick-start training examples provided in train.md

Name		Name	Last commit message	Last commit date
Latest commit History 47 Commits
aimnet		aimnet
.gitignore		.gitignore
MANIFEST.in		MANIFEST.in
README.md		README.md
input.md		input.md
requirements.txt		requirements.txt
setup.py		setup.py