Dr. JENA's repositories
VASProcar-Python-tools-for-DFT-calculations
Python 3 code for extracting information and results from the following VASP output files (CONTCAR, KPOINTS, OUTCAR, PROCAR, DOSCAR, LOCPOT, PARCHG and vasprun.xml).
alignn
Atomistic Line Graph Neural Network; https://pages.nist.gov/jarvis_leaderboard/
AMMCR
Ab initio model for mobility and conductivity calculation by using Rode Algorithm
amof
A python package to analyze Molecular Dynamics (MD) trajectories of amorphous Metal-Organic Frameworks (MOFs).
crystaltoolkit
Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.
easyunfold
Band structures unfolding made easy
elastool
A toolkit for automatic calculation and analysis of elastic constants
espresso
The ESPResSo package
joblib
Computing with Python functions.
MacroDensity
Python package to analyse electron density & electrostatic potential grids
objcryst
Free Objects for Crystallography : Fox / ObjCryst++
ocp
https://opencatalystproject.org/
Open-Catalyst-Dataset
Workflow for creating and analyzing the Open Catalyst Dataset
perturbo-workshop-2023
Material for Perturbo Workshop September 2023
phono3py
A simulation package of phonon-phonon interaction related properties
pyatb
Ab initio tight binding simuation package
pyGWBSE
python workflow for GW-BSE calculation
PyXtal
A code to generate atomic structure with symmetry
QUIP
libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
solid_dmft
solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.
sqsgenerator
A command line tool written in Python/C++ for finding optimized SQS structures
tdep-tutorials
TDEP Tutorials
the-turing-way
Host repository for The Turing Way: a how to guide for reproducible data science
ts-tbt-sisl-tutorial
Tutorials for the sisl-TBtrans-TranSiesta suite
tutorial.aims
Some basic FHI-aims tutorials
VASPsol
Solvation model for the plane wave DFT code VASP.