kcbhamu

amset

Electronic transport properties from first-principles calculations

BayesianOptimization

A Python implementation of global optimization with gaussian processes.

BoltzTraP2-Scripts

cheatsheets

Official Matplotlib cheat sheets

cp2k

Quantum chemistry and solid state physics software package

Elastic2020

Modified Elastic code for QE with python3 and matplotlib

EPA

Electron-phonon averaged approximation

Excimontec

Excimontec is an open-source KMC simulation software package for modeling the optoelectronic processes in organic semiconductor materials and devices, such as OPVs, OLEDs, and more.

IFermi

Fermi surface plotting tools

ITDDFT_for_QE

A modification the the open source package Quantum ESPRESSO that gives the user the option of propagating the wave function in imaginary time instead running SCF.

kaldo

Anharmonic Lattice Dynamics

lammps-tutorials

LAMMPS tutorials for Beginners

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

maptool

Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.

Matgen-toolkit

MBJ_cal

MoS2-band-structure

Band structure of bulk 2H-phase MoS2

OPERA

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.

pDOS_overlap

Methods for calculating catalyst band overlap with adsorbate molecular orbitals

pencil

Pencil2D is an easy, intuitive tool to make 2D hand-drawn animations. Pencil2D is open source and cross-platform.

phono3py

A simulation package of phonon-phonon interaction related properties

phononwebsite

Visualise lattice vibrations

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pyscf

Python module for quantum chemistry

quantum-mobile

A Virtual Machine for computational materials science

SciencePlots

Matplotlib styles for scientific plotting

TB2J

thermocepstrum

Code to compute thermal conductivity through cepstral analysis of heat flux time series.

ultimate-coding-resources

A collection of the best resources for programming, web development, computer science and more.

vasprun

quick analysis of vasp calculation