Official docs: http://pymatgen.org

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

  1. Highly flexible classes for the representation of Element, Site, Molecule, Structure objects.
  2. Extensive input/output support, including support for VASP, 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 the Materials Project REST API.

Pymatgen is free to use. However, we also welcome your help to improve this library by making your own contributions. These contributions can be in the form of additional tools or modules you develop, or feature requests and bug reports. Please report any bugs and issues at pymatgen's [Github page] (https://github.com/materialsproject/pymatgen). For help with any pymatgen issues, please use the Discourse page.

Why use pymatgen?

There are many materials analysis codes out there, both commerical and free, but pymatgen offer several advantages:

  1. It is (fairly) robust. Pymatgen is used by thousands of researchers, and is the analysis code powering the Materials Project. The analysis it produces survives rigorous scrutiny every single day. Bugs tend to be found and corrected quickly. Pymatgen also uses CircleCI and Appveyor for continuous integration on the Linux and Windows platforms, respectively, which ensures that every commit passes a comprehensive suite of unittests.
  2. It is well documented. A fairly comprehensive documentation has been written to help you get to grips with it quickly.
  3. It is open. You are free to use and contribute to pymatgen. It also means that pymatgen is continuously being improved. We will attribute any code you contribute to any publication you specify. Contributing to pymatgen means your research becomes more visible, which translates to greater impact.
  4. It is fast. Many of the core numerical methods in pymatgen have been optimized by vectorizing in numpy/scipy. This means that coordinate manipulations are extremely fast and are in fact comparable to codes written in other languages. Pymatgen also comes with a complete system for handling periodic boundary conditions.
  5. It will be around. Pymatgen is not a pet research project. It is used in the well-established Materials Project. It is also actively being developed and maintained by the Materials Virtual Lab, the ABINIT group and many other research groups.

With effect from version 2019.1.1, pymatgen only supports Python 3.x. Users who require Python 2.7 should install pymatgen v2018.x.

Project links

Key dates

PyPI data
Data sourced directly from PyPI's database.
  • Released:
Newer release available (2026.5.4)

2 maintainers

PyPI data
Data sourced directly from PyPI's database.
Avatar for mkhorton from gravatar.com mkhorton Avatar for Shyue.Ping.Ong from gravatar.com Shyue.Ping.Ong

Credits

Author: Pymatgen Development Team

Maintainer: Shyue Ping Ong, Matthew Horton

License

MIT License (MIT)

Requires

Python >=3.6

Tags

VASP gaussian ABINIT nwchem qchem materials science project electronic structure analysis phase diagrams crystal

Classifiers

Report project as malware

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

pymatgen-2020.3.2.tar.gz (2.6 MB view details)

Uploaded Source

Built Distribution

If you're not sure about the file name format, learn more about wheel file names.

pymatgen-2020.3.2-cp37-cp37m-macosx_10_7_x86_64.whl (3.2 MB view details)

Uploaded CPython 3.7mmacOS 10.7+ x86-64

File details

Details for the file pymatgen-2020.3.2.tar.gz.

File metadata

  • Download URL: pymatgen-2020.3.2.tar.gz
  • Upload date:
  • Size: 2.6 MB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/1.13.0 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.0.1 requests-toolbelt/0.9.1 tqdm/4.32.1 CPython/3.7.3

File hashes

Hashes for pymatgen-2020.3.2.tar.gz
Algorithm Hash digest
SHA256 28a500da40d6882c0ca63f011a9c72bead3444a4c80a6bde012b0c34215c917a
MD5 09d65c27e6b1e7aa27d1b3d0d7879a0e
BLAKE2b-256 01825802c2a0014c57e9de11ab46718edf1f3f3d9e449c86f378819ec3dd540f

See more details on using hashes here.

File details

Details for the file pymatgen-2020.3.2-cp37-cp37m-macosx_10_7_x86_64.whl.

File metadata

  • Download URL: pymatgen-2020.3.2-cp37-cp37m-macosx_10_7_x86_64.whl
  • Upload date:
  • Size: 3.2 MB
  • Tags: CPython 3.7m, macOS 10.7+ x86-64
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/1.13.0 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.0.1 requests-toolbelt/0.9.1 tqdm/4.32.1 CPython/3.7.3

File hashes

Hashes for pymatgen-2020.3.2-cp37-cp37m-macosx_10_7_x86_64.whl
Algorithm Hash digest
SHA256 afcf0df6b2c8b95787b0e4dd0423329541fb0bde14748da8116d881eecef8a96
MD5 cc9919fafc77bb70bf5ff3fb330292a3
BLAKE2b-256 0c917f83472587326647f79d6f1b976f64a73bfb83274a9e824d5e04522b9b57

See more details on using hashes here.

Release history Release notifications | RSS feed

2026.5.4

2 files

2026.3.23

2 files

2025.10.7

25 files

2025.6.14

24 files

2025.5.28

24 files

2025.5.2

24 files

2025.5.1

24 files

2025.4.24

24 files

2025.4.20

25 files

2025.4.19

20 files

2025.4.17

19 files

Yanked

2025.4.16

20 files

Yanked reason: Bad release

2025.4.10

19 files

2025.3.10

16 files

2025.2.18

16 files

2025.1.24

16 files

2025.1.23

16 files

2025.1.9

13 files

2024.11.13

13 files

2024.10.29

13 files

2024.10.27

13 files

2024.10.25

13 files

2024.10.22

13 files

2024.10.3

13 files

2024.9.17.1

13 files

2024.9.17

13 files

2024.9.10

12 files

2024.8.9

17 files

Yanked

2024.8.8

17 files

Yanked reason: Backward incompatible change introduced.

2024.7.18

17 files

2024.6.10

17 files

2024.6.4

17 files

Yanked

2024.5.31

17 files

2024.5.1

17 files

2024.4.13

13 files

2024.4.12

13 files

2024.3.1

13 files

2024.2.23

13 files

2024.2.20

13 files

2024.2.8

13 files

2024.1.27

2 files

2024.1.26

13 files

2023.12.18

13 files

2023.11.12

13 files

2023.11.10

13 files

2023.10.11

13 files

2023.10.4

14 files

2023.10.3

13 files

2023.9.25

14 files

2023.9.10

13 files

2023.9.2

14 files

2023.8.10

17 files

2023.7.20

17 files

2023.7.17

18 files

2023.7.14

18 files

2023.7.11

18 files

Yanked

2023.6.28

2 files

Yanked reason: Bad release without wheels for some systems.

2023.6.23

17 files

2023.5.31

17 files

2023.5.10

18 files

2023.5.8

17 files

2023.3.23

18 files

2023.3.10

18 files

2023.2.28

17 files

2023.2.22

7 files

2023.1.30

8 files

2023.1.20

8 files

2023.1.9

7 files

2022.11.7

7 files

2022.11.1

2 files

2022.10.22

2 files

2022.9.21

2 files

2022.9.8

2 files

2022.8.23

8 files

2022.7.25

8 files

2022.7.24.1

8 files

Yanked

2022.7.24

8 files

Yanked reason: remove defunct MPRester2 in favor of more streamlined handling of new and legacy API

2022.7.19

7 files

2022.7.8

7 files

2022.5.26

7 files

2022.5.19

8 files

2022.5.18.1

8 files

2022.5.18

8 files

2022.5.17

8 files

2022.4.26

8 files

2022.4.19

8 files

2022.3.29

7 files

2022.3.24

2 files

2022.3.22

8 files

2022.3.7

7 files

2022.2.10

8 files

2022.2.7

8 files

2022.2.1

8 files

2022.1.24

8 files

2022.1.20

8 files

2022.1.9

7 files

2022.1.8

6 files

2022.0.17

3 files

2022.0.16

5 files

2022.0.15

5 files

2022.0.14

5 files

2022.0.13

5 files

2022.0.12

5 files

2022.0.11

5 files

2022.0.10

5 files

2022.0.9

5 files

2022.0.8

5 files

2022.0.7

5 files

2022.0.6

5 files

2022.0.5

5 files

2022.0.4

3 files

2022.0.3

3 files

Yanked

2022.0.2

3 files

Yanked reason: Buggy version

Yanked

2022.0.1

3 files

Yanked reason: Buggy version

Yanked

2022.0.0

3 files

Yanked reason: Buggy version

2021.3.9

3 files

2021.3.5

3 files

Yanked

2021.3.4

3 files

Yanked reason: Breaking change in this version. Reverted in 2021.3.5.

2021.3.3

3 files

2021.2.16

3 files

2021.2.14

3 files

2021.2.13

3 files

2021.2.8.1

4 files

2021.2.8

4 files

2020.12.31

4 files

2020.12.18

4 files

2020.12.3

4 files

2020.11.11

4 files

2020.10.20

4 files

2020.10.9.1

4 files

2020.10.9

4 files

2020.9.14

4 files

2020.8.13

3 files

2020.8.3

3 files

2020.7.18

4 files

2020.7.16

4 files

2020.7.14

3 files

2020.7.10

2 files

2020.7.3

3 files

2020.6.8

10 files

2020.4.29

3 files

2020.4.2

2 files

2020.3.13

2 files

This release

2020.3.2 This release

2 files

2020.1.28

3 files

2020.1.10

3 files

2019.12.22

3 files

2019.12.3

4 files

2019.11.11

3 files

2019.10.16

4 files

2019.10.4

4 files

2019.10.3

4 files

2019.10.2

2 files

2019.9.16

3 files

2019.9.12

2 files

2019.9.8

2 files

2019.9.7

2 files

2019.8.23

3 files

2019.8.14

2 files

2019.7.30

3 files

2019.7.21

3 files

2019.7.2

2 files

2019.6.20

2 files

2019.6.5

3 files

2019.5.28

2 files

2019.5.8

2 files

2019.5.1

3 files

2019.4.11

4 files

2019.3.27

2 files

2019.3.13

4 files

2019.2.28

2 files

2019.2.24

3 files

2019.2.4

4 files

2019.1.24

4 files

2019.1.13

3 files

2018.12.12

4 files

2018.11.30

3 files

2018.11.6

4 files

2018.10.18

3 files

2018.9.30

3 files

2018.9.19

3 files

2018.9.12

4 files

2018.9.1

3 files

2018.8.10

2 files

2018.8.7

3 files

2018.7.23

4 files

2018.7.15

3 files

2018.6.27

4 files

2018.6.11

3 files

2018.5.22

4 files

2018.5.21

4 files

2018.5.14

4 files

2018.5.3

4 files

2018.4.20

4 files

2018.4.6

4 files

2018.3.23

3 files

2018.3.14

4 files

2018.3.13

3 files

2018.3.2

4 files

2018.2.13

4 files

2018.1.29

4 files

2018.1.19

5 files

2017.12.30

5 files

2017.12.16

4 files

2017.12.15

5 files

2017.12.8

5 files

2017.12.6

5 files

2017.11.30

5 files

2017.11.27

5 files

2017.11.9

5 files

2017.11.6

5 files

2017.10.16

5 files

2017.9.23

5 files

2017.9.3

5 files

2017.9.1

5 files

2017.8.21

5 files

2017.8.20

5 files

2017.8.16

5 files

2017.8.14

5 files

2017.8.4

4 files

2017.7.21

4 files

2017.7.4

6 files

2017.6.24

5 files

2017.6.22

5 files

2017.6.8

4 files

4.7.7

5 files

4.7.6

5 files

4.7.5

5 files

4.7.4

5 files

4.7.3

5 files

4.7.2

5 files

4.7.1

5 files

4.7.0

5 files

4.6.2

4 files

4.6.1

5 files

4.6.0

5 files

4.5.7

5 files

4.5.6

4 files

4.5.5

4 files

4.5.4

4 files

4.5.3

4 files

4.5.2

4 files

4.5.1

4 files

4.5.0

4 files

4.4.12

4 files

4.4.11

4 files

4.4.10

3 files

4.4.9

4 files

4.4.8

4 files

4.4.7

3 files

4.4.6

4 files

4.4.5

4 files

4.4.4

4 files

4.4.3

4 files

4.4.2

4 files

4.4.1

4 files

4.4.0

4 files

4.3.2

4 files

4.3.1

4 files

4.3.0

4 files

4.2.5

4 files

4.2.4

3 files

4.2.3

3 files

4.2.2

2 files

4.2.1

2 files

4.2.0

2 files

4.1.1

2 files

4.1.0

2 files

4.0.2

2 files

4.0.1

2 files

4.0.0

2 files

3.7.1

2 files

3.7.0

3 files

3.6.1

2 files

3.6.0

2 files

3.5.3

2 files

3.5.2

2 files

3.5.1

2 files

3.5.0

2 files

3.4.0

2 files

3.3.6

2 files

3.3.5

2 files

3.3.4

2 files

3.3.3

2 files

3.3.2

2 files

3.3.1

2 files

3.3.0

2 files

3.2.10

2 files

3.2.9

2 files

3.2.8

2 files

3.2.7

2 files

3.2.6

2 files

3.2.5

2 files

3.2.4

2 files

3.2.3

2 files

3.2.2

1 file

3.2.1

2 files

3.2.0

2 files

3.1.9

2 files

3.1.8

2 files

3.1.7

2 files

3.1.6

2 files

3.1.5

2 files

3.1.4

2 files

3.1.3

2 files

3.1.2

2 files

3.1.1

2 files

3.1.0

2 files

3.0.13

2 files

3.0.12

3.0.11

2 files

3.0.10

2 files

3.0.9

2 files

3.0.8

2 files

3.0.7

2 files

3.0.6

2 files

3.0.5

2 files

3.0.4

2 files

3.0.3

2 files

3.0.2

3 files

3.0.1

2 files

3.0.0

2 files

2.10.6

2 files

2.10.5

2 files

2.10.4

2 files

2.10.3

2 files

2.10.2

2 files

2.10.1

2 files

2.10.0

2 files

2.9.14

2 files

2.9.13

2 files

2.9.12

2 files

2.9.11

2 files

2.9.10

2 files

2.9.9

2 files

2.9.8

2 files

2.9.7

2 files

2.9.6

2 files

2.9.5

2 files

2.9.4

2 files

2.9.3

2 files

2.9.2

2 files

2.9.1

2 files

2.9.0

1 file

2.8.10

2 files

2.8.9

2 files

2.8.8

2 files

2.8.7

2 files

2.8.6

2 files

2.8.5

2 files

2.8.3

2 files

2.8.2

2 files

2.8.1

2 files

2.8.0

2 files

2.7.9

2 files

2.7.8

2 files

2.7.7

2 files

2.7.6

2 files

2.7.5

2 files

2.7.4

2 files

2.7.3

2 files

Pre-release

2.7.2b

2 files

2.7.1

2 files

2.7.0

2 files

2.6.6

2 files

2.6.5

2 files

2.6.4

2 files

2.6.3

2 files

2.6.2

2 files

2.6.1

2 files

2.5.5

2 files

2.5.4

2 files

2.5.3

2 files

2.5.2

2 files

2.5.1

2 files

2.5.0

2 files

2.4.3

2 files

2.4.2

2 files

2.4.1

2 files

2.4.0

2 files

2.3.2

2 files

2.3.1

2 files

2.3.0

2 files

2.2.6

2 files

2.2.4

2 files

2.2.3

2 files

2.2.2

2 files

2.2.1

2 files

2.2.0

2 files

2.1.2

2 files

2.1.0

2 files

2.0.0

2 files

1.9.0

2 files

1.8.3

2 files

1.8.2

2 files

1.8.0

2 files

1.7.2

2 files

1.7.0

2 files

1.6.0

2 files

1.5.0

2 files

1.2.9

2 files

1.2.8

2 files

1.2.4

2 files

1.2.3

2 files

1.2.2

2 files

1.2.1

2 files

1.2.0

1 file

1.1.2

1 file

1.1.1

1 file

1.1.0

1 file

1.0.5

1 file

1.0.4

1 file

Anthropic, PBC Visionary sponsor Bloomberg Visionary sponsor Hudson River Trading Visionary sponsor Meta Visionary sponsor NVIDIA Visionary sponsor Microsoft Sustainability sponsor Depot Continuous Integration AWS Cloud computing and Security Sponsor Datadog Monitoring Fastly CDN Google Download Analytics Sentry Error logging StatusPage Status page