IPS - The Inter Atomic Potential Suite

IPS provides you with tools to generate Machine Learned Interatomic Potentials. You can find the documentation at https://ipsuite.readthedocs.io

Install the package to get started or check out an interactive notebook

pip install ipsuite

Examples can be found at:

• https://dagshub.com/PythonFZ/IPS-Examples/src/intro/main.ipynb
• https://dagshub.com/PythonFZ/IPS-Examples/src/graph/main.ipynb
• https://dagshub.com/PythonFZ/IPS-Examples/src/modify_graph/main.ipynb

Docker Image

We provide an IPSuite docker image for Linux that includes the apax, mace and gap MLPs. You can use IPSuite directly from within the image by calling:

docker run -it -v "$(pwd):/app" --gpus all pythonf/ipsuite dvc repro
docker run -it -v "$(pwd):/app" --gpus all pythonf/ipsuite python
docker run -it -v "$(pwd):/app" --gpus all pythonf/ipsuite zntrack list
docker run -it -v "$(pwd):/app" --gpus all --rm -p 8888:8888 pythonf/ipsuite jupyter lab --ip=0.0.0.0 --port=8888 --allow-root

Fix Permission Issues

Running dvc repro via the docker container will create files owned by root:root. If you solely use docker this will not cause any issues. If you switch between docker and a dvc version on your host system, you might encounter permission errors. You can resolve them, by changing the ownership of the files. You can do this via the host chown "$(id -u):$(id -g)" -R . or from inside the docker container:

echo $(id -u):$(id -g)
docker run -it -v "$(pwd):/app" pythonf/ipsuite /bin/bash
addgroup --gid $GROUP_ID user
adduser --disabled-password --gecos '' --uid $USER_ID --gid $GROUP_ID user
chown user:user -R .

References

If you use IPSuite in your research and find it helpful please consider citing us.

@article{zillsCollaborationMachineLearnedPotentials2024,
  title = {Collaboration on {{Machine-Learned Potentials}} with {{IPSuite}}: {{A Modular Framework}} for {{Learning-on-the-Fly}}},
  shorttitle = {Collaboration on {{Machine-Learned Potentials}} with {{IPSuite}}},
  author = {Zills, Fabian and Schäfer, Moritz René and Segreto, Nico and Kästner, Johannes and Holm, Christian and Tovey, Samuel},
  date = {2024-04-03},
  journaltitle = {The Journal of Physical Chemistry B},
  shortjournal = {J. Phys. Chem. B},
  publisher = {American Chemical Society},
  issn = {1520-6106},
  doi = {10.1021/acs.jpcb.3c07187},
}

@misc{zillsZnTrackDataCode2024,
  title = {{{ZnTrack}} -- {{Data}} as {{Code}}},
  author = {Zills, Fabian and Sch{\"a}fer, Moritz and Tovey, Samuel and K{\"a}stner, Johannes and Holm, Christian},
  year = {2024},
  eprint={2401.10603},
  archivePrefix={arXiv},
}