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Py-pymatgen
Jul 20, 2023
Python Materials Genomics is a robust materials analysis code
Pymatgen Python Materials Genomics is a robust, open-source Python library for materials analysis. These are some of the main features
- Highly flexible classes for the representation of Element, Site, Molecule, Structure objects.
- Extensive input/output support, including support for VASP http//cms.mpi.univie.ac.at/vasp/, ABINIT http//www.abinit.org/, CIF, Gaussian, XYZ, and many other file formats.
- Powerful analysis tools, including generation of phase diagrams, Pourbaix diagrams, diffusion analyses, reactions, etc.
- Electronic structure analyses, such as density of states and band structure.
- Integration with the Materials Project REST API, Crystallography Open Database.
Checkout these related ports:
- Zx - MQT ZX A library for working with ZX-diagrams
- Zotero - Reference management for bibliographic data and research materials
- Yoda - Particle physics package with classes for data analysis, histogramming
- Xtb - Semiempirical Extended Tight-Binding Program Package
- Xmakemol - Molecule Viewer Program Based on Motif Widget
- Xdrawchem - Two-dimensional molecule drawing program
- Xcrysden - Crystalline and molecular structure visualisation program
- Xcfun - Exchange-correlation functionals with arbitrary-order derivatives
- Wxmacmolplt - Graphical user interface principally for the GAMESS program
- Wwplot - Plotting tool for experimental physics classes
- Wannier90 - Maximally-localized Wannier functions (MLWFs) and Wannier90
- Votca - CSG and XTP libraries for atomistic simulations
- Voro++ - Three-dimensional computations of the Voronoi tessellation
- Vmd - Molecular visualization program
- Vipster - Crystalline and molecular structure visualisation program