pymatgen has 902K monthly downloads and 2K GitHub stars. Version 2026.5.4 supports Python 3.11+, first published in 2011.
It is actively maintained under a permissive license, last released in May 2026.
It is built on top of pymatgen-core. It is used by 341 tracked packages, including pymatgen-io-validation, pyxtal and jax-md.
GitHub topics include materials, science and materials-science.
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Dependencies
- pymatgen-core >=2026.4.16
25 optional dependencies
- ase[ase]
- beautifulsoup4[optional]
- chemview[optional]
- f90nml[optional]
- galore[optional]
- h5py[optional]
- hiphive[optional]
- jarvis-tools[optional]
- matcalc[matcalc]
- matgl[matcalc]
- matgl[mlp]
- moyopy[symmetry]
- netcdf4[abinit]
- numba[numba]
- numpy[numpy-v1]
- phonopy[optional]
- pymatgen[optional]
- pymatgen[prototypes]
- pymatgen-analysis-alloys[optional]
- pyxtal[prototypes]
- pyzeo[zeopp]
- seekpath[optional]
- spglib[symmetry]
- tblite[tblite]
- vtk[vis]
Used By
- pymatgen-io-validation
- pyxtal
- jax-md
- emmet-core
- mp-api
- chgnet
- matminer
- mattersim
- torch-dftd
- mp-pyrho
- pymatgen-analysis-defects
- atomate2
- reaction-network
- crystal-toolkit
- dara-xrd
- mpcontribs-client
- smact
- pymatviz
- matbench-discovery
- shakenbreak
- chemeleon-dng
- emmet
- doped
- robocrys
- quacc
- pymatgen-analysis-diffusion
- pymatgen-analysis-alloys
- rapmat
- larixite
- pymdkit
- lobsterpy
- graph-id-core
- sumo
- peakpo
- tailwater
- janus-core
- matensemble
- abipy
- mpships-infra-dev
- streamlit-file-browser
- nomad-lab
- pynanomatbuilder
- clari
- mat3ra-api-examples
- rheedium
- ogreinterface
- pymatgen-io-aims
- irssg
- matcalc
- cof-landscaper