pymatgen

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 (http://cms.mpi.univie.ac.at/vasp/) and ABINIT (http://www.abinit.org/) 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 305 topics
matgenie Shyue Ping Ong 4/5/16
How to collect neighbor sites belonging to a coordination environment? Kyle Andrews 2:09 PM
Bug in Surface Generation? Sung Cho 1/19/17
some mvc-.... entries missing from MP? Tess Smidt 1/19/17
Remap a crystal structure with dopant atoms Janakiraman Balachandran 1/19/17
problems to insert dielectric constant calculation using pymatgen-db Guodong Yu 1/18/17
Structure.get_angle doesn't take into account periodic boundary conditions dr.pau...@gmail.com 1/18/17
MP API query Yizhou Zhu 1/16/17
MAGMOM values s.reye...@gmail.com 1/12/17
Grand Canonical Phase Diagram: From H chemical potential to temperature range Hub 1/11/17
Problems when running dielectric constant in vasp using custodian Guodong Yu 1/10/17
Creating poscar for partially occupied structures Janakiraman Balachandran 1/5/17
does OrderDisorderedStructureTransformation return duplicate orderings? Anubhav Jain 1/4/17
AseAtomsAdaptor conversion discrepancy Oscar Xavier Guerrero 12/22/16
Fwd: Us congress hearing of maan alsaan Money laundry قضية الكونغجرس لغسيل الأموال للمليادير معن الصانع samir A 12/22/16
Extract pdos from Vasp output Janakiraman Balachandran 12/19/16
color plot of phase diagram Hub 12/15/16
Problems when querying structure from materials project using pymatgen Guodong Yu 12/10/16
Zeo++ bug with pymatgen 4.3.0 Matthias Young 12/6/16
pymatgen.io.vasp.outputs.Chgcar can not load charge file with **** Guodong Yu 12/1/16
You do not have the right POTCAR with functional PBE and label Ac in your VASP_PSP_DIR Hongyi Zhao 11/16/16
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