Metadata-Version: 2.1
Name: InterOptimus
Version: 0.0.4
Summary: High througput simulation making crystalline interfaces
Home-page: https://github.com/HouGroup/InterOptimus/
Author: Yaoshu Xie
Author-email: jasonxie@sz.tsinghua.edu.cn
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: pymatgen
Requires-Dist: interfacemaster
Requires-Dist: Dscribe
Requires-Dist: scikit-optimize
Requires-Dist: matplotlib
Requires-Dist: atomate
Requires-Dist: fireworks
Requires-Dist: adjustText
Requires-Dist: ipywidgets
Requires-Dist: tqdm
Requires-Dist: mlipdockers
Requires-Dist: mp-api
Requires-Dist: orb-models
Requires-Dist: sevenn

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 or structure optimization 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. You need to finish the steps below:

1. 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.
![image](https://github.com/user-attachments/assets/bd4240f8-f9d2-4f36-990b-579963a7462a)
2. Then, following the instruction at https://cr.console.aliyun.com/cn-shenzhen/instances/mirrors set the docker Image Accelerator.
3. 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!
