Crystal graph attention neural networks for materials prediction
The code requires the following external packages:
- torch 1.10.0+cu111
- torch-cluster 1.5.9
- torch-geometric 2.0.3
- torch-scatter 2.0.9
- torch-sparse 0.6.12
- torch-spline-conv 1.2.1
- torchaudio 0.10.0
- torchvision 0.11.1
- pytorch-lightning 1.5.8
- pymatgen 2022.2.25
- tqdm
- numpy
- gpytorch 1.6.0
newer package versions might work.
Cleaner Code will be added soon
The dataset used in the work can be found at https://archive.materialscloud.org/record/2021.128. There are some slight changes as most aflow materials denoted as possible outliers in the hull were recalculated and some systems from the materials project were updated. For the non-mixed perovskite systems the distance to the hull was recalculated with this updated dataset.
The package can be installed by cloning the repository and running
pip install .
in the repository.
(If one wants to edit the source code installing with pip install -e .
is advised.)
After installing one can make use of the following console scripts:
train-CGAT
to train a Crystal Graph Network,prepare
to prepare trainings data for use with CGAT,train-GP
to train Gaussian Processes.
(A full list of command line arguments can be found by running the command with -h
.)