4 results found Sort:

SMTG-Bham
doped SMTG-Bham
33
158
mit
14
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
2,162 commits to main branch, last one 6 days ago
SMTG-Bham
ShakeNBreak SMTG-Bham
19
86
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
1,406 commits to main branch, last one 26 days ago
WMD-group
CarrierCapture.jl WMD-group
25
56
mit
25
Julia package to compute trap-assisted electron and hole capture in semiconductors
defects solar-cells semiconductors materials-design electronic-structure
Created 2018-04-23
314 commits to master branch, last one about a month ago
usnistgov
chipsff usnistgov
1
26
other
3
Evaluation of universal machine learning force-fields https://arxiv.org/abs/2412.10516
ai ml dft mlff chips semiconductors materials-science machine-learning-force-field
Created 2024-04-02
201 commits to main branch, last one 14 days ago