Pymatgen (python materials genomics) is a robust, open-source Python library for materials analysis. It currently powers the Materials ProjectThese are some of the main features:
  1. Highly flexible classes for the representation of Element, Site, Molecule, Structure objects.
  2. Extensive io capabilities to manipulate many VASP ( and ABINIT ( input and output files and the crystallographic information file format. This includes generating Structure objects from vasp input and output. There is also support for Gaussian input files and XYZ file for molecules.
  3. Comprehensive tool to generate and view compositional and grand canonical phase diagrams.
  4. Electronic structure analyses (DOS and Bandstructure).
  5. Integration with the Materials Project REST API.
The purpose of this group is to inform users and developers of new features, as well as provide a forum to discuss usage, bugs, and features. 

Showing 1-21 of 384 topics
matgenie Shyue Ping Ong 4/5/16
Crystal Orbital Hamilton Populations 3/15/18
Connectivity matrix 3/7/18
Question about how to instantiate class Slab of pymatgen.core.surface Tong Yang 3/4/18
Creating a grand canonical phase diagram Jherfson Castro 3/3/18
GLIBC_2.14 error Biswas Rijal 2/28/18
Phase diagram manually Jherfson Castro 2/25/18
Crystal structure prediction using pymatgen Deepak Jain 2/22/18
pymatgendb multiple tags ASM Jonayat 2/21/18
Pymatgen: Setting ranges in the properties queried for Anuradha A. 2/21/18
Repetitive periodic Images in function get_neighbors under class Structure Janakiraman Balachandran 2/15/18
Font Phase Diagram Jherfson Castro 2/12/18
calculate effective mass Huan Tran 2/8/18
How does the x-axis values of high-symmetry kpoints of the bandstructure plot are computed Sharma SRK Chaitanya Yamijala 2/6/18
BoltzTraP error 2/6/18
Error generating LammpsRun object 2/2/18
Fwd: Us congress hearing of maan alsaan Money laundry قضية الكونغجرس لغسيل الأموال للمليادير معن الصانع kamal a 1/31/18
DOS taking into account spin-orbit coupling TP 1/28/18
How to update incar flags from MPStaticSet() ASM Jonayat 1/26/18
Getting supercell matrix from SpacegroupAnalyzer Kayahan Saritas 1/25/18
Surface terminations of multi-component materials kamal choudhary 1/23/18
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