InterOptimus 0.0.3

High througput simulation making crystalline interfaces

An efficient python package for Interface Simulation.

1. Visualizing lattice matching information by polar projection figure;
2. Symmetry analysis to screen out identical matching and termination conditions;
3. Structure pre-optimization by MLIP-predicted interface energy.

Install pip install .

InterOptimus integrated machine learning interatomic potentials (MLIPs) including grace-2l chgnet mace orb-models sevenn. Details can be find in https://matbench-discovery.materialsproject.org/

As these MLIP packages are not compatible in the same python environment, to use them flexibly to calculate atomic energies of interface structures in InterOptimus, we created their corresponding docker images with their required python environments and packages respectively, and achieve usages of these MLIPs through requesting their docker containers for energy prediction results. Our images are uploaded in the Alibaba Cloud. Therefore, to use our package, you need to register an Alibaba Cloud account at https://account.alibabacloud.com/ and install docker.

After you register your Alibaba Cloud account, go to the Container Registry/Instances page, follow the instruction to register for a totally free Instance of Personal Edition, and get your countainer registry [username] and [password] which you will need to login in to the docker registry.

Finally, execute the docker login command provided in your own Container Registry/Instances page, and try to run tutorial.ipynb.

If you have successfully run all the commands in tutorial.ipynb. Congrates! Explore your own interfaces now!