Dr. JENA's repositories
abTEM
ab initio Transmission Electron Microscopy
alamode
Ab initio simulator for thermal transport and lattice anharmonicity
bapt
Band alignment plotting tool
CarrierCapture.jl
Package to compute trap-assisted electron and hole capture in semiconducting compounds
CellConstructor
A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).
CONQUEST-release
Files for CONQUEST public release
critic2
Analysis of quantum chemical interactions in molecules and solids.
CrySPY
CrySPY is a crystal structure prediction tool written in Python.
dash
Data Apps & Dashboards for Python. No JavaScript Required.
emmet
Be a master builder of databases of material properties. Avoid the Kragle.
ENVISIoN
Electron visualization tool and toolkit based on Inviwo
GPUMD
Graphics Processing Units Molecular Dynamics
IFermi
Fermi surface generation, analysis and visualisation.
jarvis-tools-notebooks
A Google-Colab Notebook Collection for Materials Design
LobsterPy
Package to automatically analyze Lobster runs
MateriAppsLive
Live Debian GNU/Linux System for MateriApps Applications
matplotlib
matplotlib: plotting with Python
Phonopy-Spectroscopy
A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
pydefect
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
q-e
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
segmentation_models.pytorch
Segmentation models with pretrained backbones. PyTorch.
sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Spectral-function-of-a-phonon-unfolding
Code for Spectral function of a phonon unfolding problem
tool-ml-layer-finder
Tool to find layers (and low-dimensional structures) within a bulk 3D structure, combined with machine learning to predict if the layer has a low binding energy
uf3
UF3: a python library for generating ultra-fast interatomic potentials
viamd
Visual Interactive Analysis of Molecular Dynamics
wannier-berri
Advanced tool for Wannier interpolation and integration of k-space integrals
XtalOpt
Official public repository for the XtalOpt crystallographic evolutionary algorithm