torch-m3gnet

🚧This repository is heavily under construction!🚧

This is an unofficial PyTorch implementation of M3GNet. The authors' reimplementation of MEGNet and M3GNet with PyTorch/DGL will be available here.

• Documentation https://lan496.github.io/torch-m3gnet/

Limitations

• Only support structures with PBC
• Only support potential prediction
• No support: state, MaterialGraph.phi

Installation

See docs/installation.md.

Preparing benchmark datasets

See docs/benchmark.md

Development

Docuement

sphinx-autobuild --host 0.0.0.0 --port 8000 docs docs_build

GPU container

docker run --gpus '"device=1"' -it -v $(pwd):/app -p 6006:6006 m3gnet

# tensorboard
tensorboard --logdir results/ --host 0.0.0.0 --port 6006

References

• M3gNet https://github.com/materialsvirtuallab/m3gnet
• NequIP https://github.com/mir-group/nequip
• MatDeepLearn https://github.com/vxfung/MatDeepLearn
• change_transfer_nnp https://github.com/pfnet-research/charge_transfer_nnp
• nn-template https://github.com/grok-ai/nn-template