nityasagarjena Goto Github PK

bandstructure_with_colors

band structure with colormaps

bandup

BandUP: Band Unfolding code for Plane-wave based calculations

banduppy

Python version ofthe BandUP code

bapt

Band alignment plotting tool

berkeleygw-examples

BerkeleyGW examples

berrypi

Software to study polarization of crystalline solids with density functional all-electron package

bgwpy

BerkeleyGW python

boltzgnu

BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data

boltztrap_tools

BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA

calculating-phonon-spectrum-with-phonopy

calphy

A Python library and command line interface for automated free energy calculations

carriercapture.jl

Package to compute trap-assisted electron and hole capture in semiconducting compounds

cdw-unit-cell-generator

Generates the super-cells for high symmetry and randomly distorted coordinates in TMD trilayers

cellconstructor

A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).

cms

Some ongoing projects in Zhu's group

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.

d3

Bring data to life with SVG, Canvas and HTML. :bar_chart::chart_with_upwards_trend::tada:

dash

Data Apps & Dashboards for Python. No JavaScript Required.

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dfttk

Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.

dfttk_example

dielectricrelaxation

dimod

A shared API for QUBO/Ising samplers.

dmftwdft

A framework to treat strongly correlated materials using beyond-DFT methods

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

easyunfold

Band structures unfolding made easy

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

elastic3rd

Calculate 3rd order elastic constant.