分享一个 MPInterfaces：基于材料项目的 Python 工具，用于界面系统的高通量计算筛选。
感谢论文的原作者！
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主要内容
Keywords:
Materials Genome Initiative
2D materials
Interfaces
Substrates
Heterostructures
Ligands
Nanocrystals
Wulff construction
Workflows
Density-functional theory
MPInterfaces
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Installing Pymatgen$ conda install -c matsci pymatgenNote: You will need to have C++ libraries properly installed for the package to install correctly on Windows.Note: If this does not work, see http://pymatgen.org/#getting-pymatgenInstalling MPInterfaces from GitHubIf you would like to get the latest updates, or develop and contribute we recommend getting the bleeding edge copy from the github repository.If you already have a local copy, steps 1 and 2 of the following instructions can be skipped. Just do a "git pull" from the MPInterfaces folder and go to step 3(if the local copy was installed in the develop mode this step can be skipped too).Note: on using virtual environments on your own machine, we recommend to use Miniconda.Clone the latest version from githubgit clone https://github.com/henniggroup/MPInterfaces.gitcd MPInterfacespython setup.py install(or develop)Copy the mpint_config.yaml file from config_files/mpint_config.yaml to ~/mpint_config.yaml and update the file so that you at least have the following environment variables :MAPI_KEY=the_key_obtained_from_materialsprojectPMG_VASP_PSP_DIR=path_to_vasp_potcar_filesFor teaching and demo purposes, we recommend using Microsoft Azure notebooks, an example of which is at https://notebooks.azure.com/JoshGabriel92/libraries/PourbaixCourse which contains two notebooks that illustrate installing pymatgen and pyhull for on the fly data science tutorials. We have one notebook FeOH_Example.ipynb for Pourbaix diagrams and an MPInterfacesDemo that illustrate other features of the MPInterfaces code with more to come.Installing MPInterfaces from PyPIOnce you have a nicely prepped virtual environment with miniconda and you do not seek to do extensive code development/contributions, we recommend installing from PyPI with:$ pip install MPInterfaces_Latest
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文章题目：
MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems
文章链接：
https://linkinghub.elsevier.com/retrieve/pii/S0927025616302440
https://github.com/henniggroup/MPInterfaces
A very minimal documentation is avaiable at
http://henniggroup.github.io/MPInterfaces/
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