Dr. JENA's repositories
amset
Electronic transport properties from first-principles calculations
atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
automatminer
An automatic engine for predicting materials properties.
awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
awesome-python-chemistry
A curated list of Python packages related to chemistry
calphy
A Python library and command line interface for automated free energy calculations
d3
Bring data to life with SVG, Canvas and HTML. :bar_chart::chart_with_upwards_trend::tada:
dfttk
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
DynaPhoPy
Phonon anharmonicity analysis from molecular dynamics
elphbolt
A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
fold2Bloch-VASP
Unfolding the band structure of a supercell obtained with VASP
FourPhonon
Our paper has been accepted at Comput Phys Commun and is available online: https://doi.org/10.1016/j.cpc.2021.108179. We highly recommend you put your related questions in 'Discussions' section.
m3gnet
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
MagTense
MagTense - a micromagnetism and magnetostatic framework
matminer
Data mining for materials science
mtex
MTEX is a free Matlab toolbox for quantitative texture analysis. Homepage:
OPTIMADE
Specification of a common REST API for access to materials databases
PAOFLOW
Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)
qmpy
A suite of computational materials science tools.
Script-to-extract-various-properties-from-VASP-OUTCAR-file
Scripts to extract various properties from VASP OUTCAR file
Silicon_MLP_datasets
Training, validation, and testing datasets for the publication "The discrepancies, the extrapolability, and the interpolability of machine learning interatomic potentials on simulating atomic dynamics"
sumo
Heavyweight plotting tools for ab initio calculations
TB2J_examples
Examples for the TB2J code
Twist2D
Python code for twisting the 2D materials.
VASP_LOL
VASP - Localized Orbital Locator + Electron Localizability Indicator
VaspBandUnfolding
A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
wannier90
Official repository of the Wannier90 code