القائمة
Use for electronic structure analysis with pymatgen.electronic_structure: DOS, band structures, COHP/COOP, and plotting utilities.
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| name | pymatgen-electronic-structure |
| description | Use for electronic structure analysis with pymatgen.electronic_structure: DOS, band structures, COHP/COOP, and plotting utilities. |
| metadata | {"short-description":"pymatgen electronic structure"} |
Pymatgen electronic structure utilities handle band structures, DOS, and COHP/COOP data, plus plotting helpers for common DFT outputs.
Ensure pymatgen is installed in your Python environment:
pip install pymatgen
# or
conda install -c conda-forge pymatgen
Example usage pattern:
from pymatgen.electronic_structure.dos import Dos
from pymatgen.electronic_structure.bandstructure import BandStructure
# your code here
vasprun.xml/BSVasprun or other output objectsExecutable examples in the scripts/ directory:
2013-01-01-Plotting_the_electronic_structure_of_Fe.py - Electronic structure plotting for Fe.2017-09-03-Analyze_and_plot_band_structures.py - Band structure analysis and plotting.2018-03-14-Plotting_COHP_from_LOBSTER.py - COHP plotting from LOBSTER outputs.2020-07-15-How_to_plot_a_Fermi_surface_with_Boltztrap_-_notest.py - Fermi surface plotting with BoltzTraP (example).Detailed reference material (load as needed):
references/electronic-structure.md - Key classes and examplesreferences/docs/ - Local API docs for pymatgen.electronic_structure