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pymatgen 2025.10.7

pip install pymatgen

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Python Materials Genomics is a robust materials analysis code that defines core object representations for structures

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  • License: MIT License (MIT)
  • Author:Pymatgen Development Team
  • Maintainer:Matthew Horton
  • Tags ABINIT, VASP, analysis, crystal, diagrams, electronic, gaussian, materials, nwchem, phase, project, qchem, science, structure
  • Requires: Python >=3.10
  • Provides-Extra:abinit,ase,electronic-structure,matcalc,mlp,numba,numpy-v1,optional,prototypes,symmetry,tblite,vis,zeopp

Project description

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CI StatuscodecovPyPI DownloadsConda DownloadsRequires Python 3.10+Paper

Pymatgen (Python Materials Genomics) is a robust, open-source Pythonlibrary for materials analysis. These are some of the main features:

  1. Highly flexible classes for the representation ofElement,Site,Molecule andStructure objects.
  2. Extensive input/output support, including support forVASP,ABINIT,CIF,Gaussian,XYZ, and many other file formats.
  3. Powerful analysis tools, including generation of phase diagrams, Pourbaix diagrams, diffusion analyses, reactions, etc.
  4. Electronic structure analyses, such as density of states and band structure.
  5. Integration with theMaterials Project REST API.

Pymatgen is free to use. However, we also welcome your help to improve this library by making your contributions. These contributions can be in the form of additional tools or modules you develop, or feature requests and bug reports. The following are resources forpymatgen:

Why usepymatgen?

  1. It is (fairly) robust. Pymatgen is used by thousands of researchers and is the analysis code powering theMaterials Project. The analysis it produces survives rigorous scrutiny every single day. Bugs tend to be foundand corrected quickly. Pymatgen also uses Github Actions for continuous integration, which ensures that everynew code passes a comprehensive suite of unit tests.
  2. It is well documented. A fairly comprehensive documentation has been written to help you get to grips withit quickly.
  3. It is open. You are free to use and contribute topymatgen. It also means thatpymatgen is continuouslybeing improved. We will attribute any code you contribute to any publication you specify. Contributing topymatgen means your research becomes more visible, which translates to greater impact.
  4. It is fast. Many of the core numerical methods inpymatgen have been optimized by vectorizing innumpy/scipy. This means that coordinate manipulations are fast. Pymatgen also comes with a complete systemfor handling periodic boundary conditions.
  5. It will be around. Pymatgen is not a pet research project. It is used in the well-established MaterialsProject. It is also actively being developed and maintained by theMaterials Virtual Lab, the ABINIT group andmany other research groups.
  6. A growing ecosystem of developers and add-ons. Pymatgen has contributions from materials scientists all overthe world. We also now have an architecture to support add-ons that expandpymatgen's functionality evenfurther. Check out thecontributing page andadd-ons page for details and examples.

Installation

The version at the Python Package IndexPyPI is always the latest stable release that is relatively bug-free and can be installed viapip:

pipinstallpymatgen

If you'd like to use the latest unreleased changes on the main branch, you can install directly from GitHub:

pipinstall-Ugit+https://github.com/materialsproject/pymatgen

Some extra functionality (e.g., generation of POTCARs) does require additional setup (see thepymatgen docs).

Change Log

SeeGitHub releases,docs/CHANGES.md orcommit history in increasing order of details.

Using pymatgen

Please refer to the officialpymatgen docs for tutorials and examples. Dr Anubhav Jain (@computron) has also createda series oftutorials andYouTube videos, which is a good resource, especially for beginners.

How to cite pymatgen

If you usepymatgen in your research, please consider citing the followingwork:

Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, DanGunter, Vincent Chevrier, Kristin A. Persson, Gerbrand Ceder. Python Materials Genomics (pymatgen): A Robust,Open-Source Python Library for Materials Analysis. Computational Materials Science, 2013, 68, 314-319.doi:10.1016/j.commatsci.2012.10.028

In addition, some ofpymatgen's functionality is based on scientific advances/principles developed by thecomputational materials scientists in our team. Please refer to thepymatgen docs on how to cite them.

License

Pymatgen is released under the MIT License. The terms of the license are as follows:

The MIT License (MIT) Copyright (c) 2011-2012 MIT & LBNLPermission is hereby granted, free of charge, to any person obtaining a copy of this software and associateddocumentation files (the "Software"), to deal in the Software without restriction, including without limitation therights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and topermit persons to whom the Software is furnished to do so, subject to the following conditions:The above copyright notice and this permission notice shall be included in all copies or substantial portions ofthe Software.THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TOTHE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THEAUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT,TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

About the Pymatgen Development Team

Shyue Ping Ong (@shyuep) of theMaterials Virtual Lab started Pymatgen in 2011 and is still the project lead.Janosh Riebesell (@janosh) and Matthew Horton (@mkhorton) are co-maintainers.

Thepymatgen development team is the set of all contributors to thepymatgen project, including all subprojects.

Our Copyright Policy

Pymatgen uses a shared copyright model. Each contributor maintains copyright over their contributions topymatgen.But, it is important to note that these contributions are typically only changes to the repositories. Thus, thepymatgen source code, in its entirety is not the copyright of any single person or institution. Instead, it is thecollective copyright of the entirepymatgen Development Team. If individual contributors want to maintain arecord of what changes/contributions they have specific copyright on, they should indicate their copyright in thecommit message of the change, when they commit the change to one of thepymatgen repositories.

Project details

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  • License: MIT License (MIT)
  • Author:Pymatgen Development Team
  • Maintainer:Matthew Horton
  • Tags ABINIT, VASP, analysis, crystal, diagrams, electronic, gaussian, materials, nwchem, phase, project, qchem, science, structure
  • Requires: Python >=3.10
  • Provides-Extra:abinit,ase,electronic-structure,matcalc,mlp,numba,numpy-v1,optional,prototypes,symmetry,tblite,vis,zeopp

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