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beautiful-atoms beautiful-atoms

24

141

gpl-3.0

3

Python module for drawing and rendering beautiful atoms and molecules using Blender.

3d ase atoms atomic python blender crystal protein molecule pymatgen rendering ribbon-diagram

Created 2021-10-15

927 commits to main branch, last one 6 months ago

doped SMTG-Bham

31

133

mit

15

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-frien...

dft vasp doping defects pymatgen ab-initio fermi-level shakenbreak defect-levels point-defects semiconductors transition-levels defect-calculation defect-thermodynamics computational-chemistry defect-formation-energy computational-materials-science

Created 2020-05-19

1,626 commits to main branch, last one 4 months ago

ShakeNBreak SMTG-Bham

18

81

mit

4

Defect structure-searching employing chemically-guided bond distortions

dft vasp python3 science pymatgen ab-initio materials distortions point-defects semiconductors materials-design symmetry-breaking structure-searching materials-informatics computational-chemistry

Created 2021-08-25

1,405 commits to main branch, last one 2 months ago

surfaxe SMTG-Bham

15

54

mit

4

Dealing with slabs for first principles calculations of surfaces

vasp python3 science pymatgen surfaces materials computational-chemistry

Created 2020-06-22

327 commits to master branch, last one about a year ago

pysktb santoshkumarradha

9

47

gpl-3.0

5

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

ase dft python physics quantum pymatgen topology condensed hamiltonian slater-koster tight-binding band-structure electronic-structure computational-physics topological-insulator topological-insulators atomic-simulation-environment electronic-structure-calculations

Created 2020-04-12

91 commits to master branch, last one about a year ago